Product Name

  • Name

    Caproic acid

  • EINECS 205-550-7
  • CAS No. 142-62-1
  • Article Data710
  • CAS DataBase
  • Density 0.95 g/cm3
  • Solubility 1.1 g/100 mL (20 °C) in water
  • Melting Point -4 °C
  • Formula C6H12O2
  • Boiling Point 204.6 °C at 760 mmHg
  • Molecular Weight 116.16
  • Flash Point 90.3 °C
  • Transport Information UN 2829 8/PG 3
  • Appearance colourless liquid
  • Safety 26-36/37/39-45-25
  • Risk Codes 34-21
  • Molecular Structure Molecular Structure of 142-62-1 (Caproic acid)
  • Hazard Symbols CorrosiveC,IrritantXi
  • Synonyms n-Caproic acid (Hexanoic acid);Hexanoic Acid , Natural;FEMA No. 2559;Hexanoic Acid Natural;n-Hexanoic acid;1-Hexanoic acid;n-Hexoic acid;Hexanoate;n-Caproic acid;Hexanoic acid Caproic acid;Butylacetic acid;Pentiformic acid;1-Pentanecarboxylic acid;Pentylformic acid;Capronic acid;
  • PSA 37.30000
  • LogP 1.65130

Synthetic route

hexanal
66-25-1

hexanal

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With N-hydroxyphthalimide; trans-Re(O)Cl2(OC(CH3)2C(CH3)2O)2P(Ph)3; oxygen In acetonitrile at 30℃; under 760.051 Torr; for 1.1h;100%
With diphenyl diselenide; dihydrogen peroxide In water at 20℃; for 3h; Green chemistry;99%
With N-hydroxyphthalimide; oxygen In acetonitrile at 30℃; for 3h; Schlenk technique;99%
hexan-1-ol
111-27-3

hexan-1-ol

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With air; potassium carbonate In water at 66.84℃; for 24h;100%
With oxygen In water at 80℃; under 760.051 Torr; for 24h;99.3%
Stage #1: hexan-1-ol With gold on titanium oxide In water at 90℃; for 0.166667h; Inert atmosphere;
Stage #2: With dihydrogen peroxide In water at 90℃; for 1.08333h; Inert atmosphere; chemoselective reaction;
99%
hexanoyltrimethylsilane
63578-18-7

hexanoyltrimethylsilane

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With ozone In dichloromethane at -78℃;99%
potassium salt of 6-bromohexanoic acid
83306-55-2

potassium salt of 6-bromohexanoic acid

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With air; triethyl borane; bis{4-[2-(2-methoxyethoxy)ethoxy]phenyl}silane In tetrahydrofuran; water at 20℃; for 4h; Reduction;99%
caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of

caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of

A

caprolactam
105-60-2

caprolactam

B

pentamide
626-97-1

pentamide

C

5-hexenoic acid
1577-22-6

5-hexenoic acid

D

hexanoic acid
142-62-1

hexanoic acid

E

valeric acid
109-52-4

valeric acid

Conditions
ConditionsYield
at 300℃; under 9000.9 Torr; for 5h;A 99%
B n/a
C n/a
D n/a
E n/a
Stage #1: caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of at 220℃; under 5250.53 - 52505.3 Torr; for 0.5h;
Stage #2: at 300℃; under 9000.9 - 90009 Torr; for 5h;
A 99%
B n/a
C n/a
D n/a
E n/a
Sb(C6H5)4(OOC(CH2)4CH3)
177481-68-4

Sb(C6H5)4(OOC(CH2)4CH3)

A

tetraphenylantimony(V) chloride
19638-17-6, 16894-68-1

tetraphenylantimony(V) chloride

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With aq. HClA 99%
B n/a
2-bromohexanoic acid
616-05-7

2-bromohexanoic acid

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With water; zinc In acetonitrile at 25℃; for 3.5h; Sealed tube; Inert atmosphere;98%
With water; zinc In acetonitrile at 80℃; for 4h; Inert atmosphere; Sealed tube;98%
In n-heptane at 200℃;44%
With N-ethyl-N,N-diisopropylamine In ethyl acetate; 1,2-dichloro-benzene
n-hexanoic anhydride
2051-49-2

n-hexanoic anhydride

2-Methylphenylboronic acid
16419-60-6

2-Methylphenylboronic acid

A

1-(o-tolyl)hexan-1-one
35028-08-1

1-(o-tolyl)hexan-1-one

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h;A 98%
B n/a
hexanenitrile
628-73-9

hexanenitrile

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2;97%
With water; aluminum intercalated montmorillonite at 100℃; for 1h; Kinetics; microwave irradiation;40%
With sulfuric acid
hexylboronic acid
16343-08-1

hexylboronic acid

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With chromium(VI) oxide In dichloromethane; acetic acid at 25℃; for 12h;97%
potassium 2-bromohexanoate

potassium 2-bromohexanoate

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With air; triethyl borane; bis[4-(2-hydroxyethoxy)phenyl]silane In tetrahydrofuran; water at 20℃; for 4h; Reduction;97%
n-hexanoic anhydride
2051-49-2

n-hexanoic anhydride

3-chlorophenylboronic acid
63503-60-6

3-chlorophenylboronic acid

A

hexanoic acid
142-62-1

hexanoic acid

B

1-(3-chlorophenyl)hexan-1-one

1-(3-chlorophenyl)hexan-1-one

Conditions
ConditionsYield
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h;A n/a
B 97%
hexan-4-olide
695-06-7

hexan-4-olide

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; W(OTf)6; hydrogen at 135℃; under 760.051 Torr; for 12h;97%
With palladium on activated carbon; W(OTf)6; hydrogen In neat (no solvent) at 135℃; under 760.051 Torr; for 12h;94%
S-tert-butyl hexanethioate
71385-32-5

S-tert-butyl hexanethioate

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With lithium chloride In water; acetonitrile for 2h; Ambient temperature; electrolysis (undivided cell with platinum electrodes, 0.1 A constant current), other electrolytes, 1- and 2-propanol, or methanol instead of water;96%
With lithium chloride In water; acetonitrile for 2h; Product distribution; Mechanism; Ambient temperature; electrolysis (undivided cell with platinum electrodes at a constant current of 0.1 A), other electrolyte, other solvents; (electrooxidative C-S-cleavage);96%
S-tert-butyl hexanethioate
71385-32-5

S-tert-butyl hexanethioate

A

2-methylpropane-2-sulfinic acid
29099-08-9

2-methylpropane-2-sulfinic acid

B

t-butylsulfonic acid
16794-13-1

t-butylsulfonic acid

C

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With water; lithium bromide In acetonitrile electrolysis; further conditions: LiCl, electrolysis;A n/a
B n/a
C 96%
n-hexanoic anhydride
2051-49-2

n-hexanoic anhydride

4-acetylphenylboronic acid
149104-90-5

4-acetylphenylboronic acid

A

hexanoic acid
142-62-1

hexanoic acid

B

1-(4-acetylphenyl)hexan-1-one

1-(4-acetylphenyl)hexan-1-one

Conditions
ConditionsYield
With tricyclohexylphosphine; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h;A n/a
B 96%
5-hexanolide
823-22-3, 26991-67-3

5-hexanolide

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; W(OTf)6; hydrogen at 135℃; under 760.051 Torr; for 12h;96%
With palladium on activated carbon; W(OTf)6; hydrogen In neat (no solvent) at 135℃; under 760.051 Torr; for 12h;96%
With hydrogen; Al(OH)(2,2'-bipyridine-5,5'-dicarboxylic acid)0.81(PdCl2)0.48(OTf)0.38 In 1,2-dichloro-ethane at 130℃; under 15001.5 Torr; for 24h; Autoclave;55%
tert-butyl hexanoate
2492-18-4

tert-butyl hexanoate

A

tert-butyl nitrate
926-05-6

tert-butyl nitrate

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With nitric acid In dichloromethane at 0℃; for 2h;A 60%
B 95%
n-hexanoic anhydride
2051-49-2

n-hexanoic anhydride

phenylboronic acid
98-80-6

phenylboronic acid

A

caprophenone
942-92-7

caprophenone

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h;A 95%
B n/a
With palladium diacetate; triphenylphosphine In water; toluene at 55℃; for 3h; Inert atmosphere; Overall yield = 80.3 %;
n-butylmalonic acid
534-59-8

n-butylmalonic acid

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With poly-4-vinylpyridine In N,N-dimethyl-formamide for 0.05h; microwave irradiation;94%
In water for 0.25h; Decarboxylation; microwave irradiation;88%
at 145℃;
With hydrogenchloride
carbon dioxide
124-38-9

carbon dioxide

1-pentylzinc bromide
308796-10-3

1-pentylzinc bromide

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
Stage #1: carbon dioxide; n-pentylzinc bromide With [Ni(PCy3)2]2(N2) In tetrahydrofuran; toluene at 0℃; under 760.051 Torr; Inert atmosphere;
Stage #2: With hydrogenchloride In tetrahydrofuran; water; ethyl acetate; toluene
94%
n-pentyl methyl ketone
110-43-0

n-pentyl methyl ketone

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With sodium hydroxide; sodium bromite; sodium bromide In water for 12h; Ambient temperature;93%
(E)-oct-2-en-1-ol
18409-17-1

(E)-oct-2-en-1-ol

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With potassium permanganate; H-montmorillonite In water; benzene at 25 - 30℃; for 1h;92%
5-hexenoic acid
1577-22-6

5-hexenoic acid

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With Na12(Ga4(1,5-bis(2,3-dihydroxybenzamido)naphthalene))6; [(DMPE)Rh(COD)][BF4]; hydrogen In aq. phosphate buffer at 20℃; for 20h; pH=8; Reagent/catalyst;92%
With hydrogen; RhCl3 In benzene at 30℃; under 760 Torr; Rate constant; initial rate in the presence of 2-, 3- and 4-hexenoic acid;
With water; hydrogen; RhCl3 In benzene at 30℃; under 760 Torr; Rate constant; initial rate in the presence of 2-, 3- and 4-hexenoic acid;
ethyl 3-oxo-2-(triphenylphosphoranylidene)octanoate
83269-72-1

ethyl 3-oxo-2-(triphenylphosphoranylidene)octanoate

A

Triphenylphosphine oxide
791-28-6

Triphenylphosphine oxide

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With sodium hydroxide; sodium hypochlorite In tetrahydrofuran at 25℃; for 4h;A n/a
B 92%
dipentyl ketone
927-49-1

dipentyl ketone

benzaldehyde
100-52-7

benzaldehyde

A

(E)-1-phenyl-1-hexene
6111-82-6

(E)-1-phenyl-1-hexene

B

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With boron trifluoride diacetate In hexane for 2.5h; Aldol-Grob reaction; Heating;A n/a
B 92%
methyl hexanoate
106-70-7

methyl hexanoate

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With pyrographite; sodium hydroxide In water at 20℃; for 24h; Reagent/catalyst; Temperature;92%
Multi-step reaction with 2 steps
1: 94 percent Chromat. / methyl iodide / toluene / 42 h / 90 - 115 °C
2: 12.3 g / H2O / 0.5 h
View Scheme
sodium caproate
10051-44-2

sodium caproate

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water92%
1-hexene
592-41-6

1-hexene

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
Product distribution; multistep reaction; via oxidation of a organoborane intermediate; other terminal alkenes;91%
With chromium(VI) oxide; sodium tetrahydroborate; sulfuric acid; water; acetic acid; tert-butyl alcohol 1.) THF, a.) r.t., 2 h, b.) 50 deg C, 2 h, 2.) acetone, r.t., 10 h; Yield given. Multistep reaction;
Yield given. Multistep reaction;
1-nitrohexane
646-14-0

1-nitrohexane

hexanoic acid
142-62-1

hexanoic acid

Conditions
ConditionsYield
Stage #1: 1-nitrohexane With potassium hydroxide In methanol Nef reaction; Continuous flow conditions;
Stage #2: With potassium permanganate; disodium hydrogenphosphate; water In methanol at 25℃; for 0.166667h; Nef reaction; Sonication; Continuous flow conditions;
Stage #3: With hydrogenchloride; sodium thiosulfate; sodium chloride In methanol; water; ethyl acetate
91%
With sodium hydroxide; disodium hydrogenphosphate; oxone 1.) MeOH, 1 h, 2.) room temperature, 1 h; Yield given. Multistep reaction;
Multi-step reaction with 2 steps
1: 56 percent / AcONH4 / acetic acid / 10 h / 100 °C
2: aq. H2O2; OH(-); 1-butyl-3-methylimidazolim trifluoromethanesulfonate / 16 h / 25 °C
View Scheme
ethanol
64-17-5

ethanol

hexanoic acid
142-62-1

hexanoic acid

Ethyl hexanoate
123-66-0

Ethyl hexanoate

Conditions
ConditionsYield
zirconium(IV) oxide for 5h; Heating;100%
With 4-methyl-morpholine; 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride for 4h;93%
With 8-hydroxyquinoline methanesulfonate at 85℃; for 3h; Temperature; Reagent/catalyst; Concentration;91.4%
hexanoic acid
142-62-1

hexanoic acid

Hexanoyl chloride
142-61-0

Hexanoyl chloride

Conditions
ConditionsYield
With oxalyl dichloride In dichloromethane for 2h;100%
With oxalyl dichloride In dichloromethane for 2.08333h;100%
With thionyl chloride In toluene for 3h; Reflux;97.8%
Methyl trichloroacetate
598-99-2

Methyl trichloroacetate

hexanoic acid
142-62-1

hexanoic acid

methyl hexanoate
106-70-7

methyl hexanoate

Conditions
ConditionsYield
With 18-crown-6 ether; potassium carbonate at 90 - 150℃; for 2h;100%
2-methylmethoxybenzene
578-58-5

2-methylmethoxybenzene

hexanoic acid
142-62-1

hexanoic acid

1-(4-methoxy-3-methylphenyl)-1-hexanone
141036-68-2

1-(4-methoxy-3-methylphenyl)-1-hexanone

Conditions
ConditionsYield
With tetrachlorosilane; 4-(trifluoromethyl)benzoic anhydride; silver perchlorate In dichloromethane for 24h; Ambient temperature;100%
With tetrachlorosilane; 4-(trifluoromethyl)benzoic anhydride; silver perchlorate In dichloromethane for 24h; Ambient temperature;100%
methyl 9,10-dihydroxy stearate
1115-01-1

methyl 9,10-dihydroxy stearate

hexanoic acid
142-62-1

hexanoic acid

methyl 9,10-dihexanoyloxystearate

methyl 9,10-dihexanoyloxystearate

Conditions
ConditionsYield
Stage #1: hexanoic acid With dicyclohexyl-carbodiimide In dichloromethane for 0.25h; Inert atmosphere; Cooling with ice;
Stage #2: methyl 9,10-dihydroxy stearate With dmap In dichloromethane at 20℃; for 14h; Cooling with ice;
100%
2,3,4,5,6-pentafluorophenol
771-61-9

2,3,4,5,6-pentafluorophenol

hexanoic acid
142-62-1

hexanoic acid

pentafluorophenyl hexanoate

pentafluorophenyl hexanoate

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;100%
2,2'-iminobis[ethanol]
111-42-2

2,2'-iminobis[ethanol]

hexanoic acid
142-62-1

hexanoic acid

hexanoyl diethanolamide
29752-80-5

hexanoyl diethanolamide

Conditions
ConditionsYield
With Candida antarctica lipase; zinc(II) chloride In acetonitrile at 50℃; for 24h;99.8%
With Candida antarctica lipase In acetonitrile at 50℃; for 24h; Kinetics; Product distribution; Further Variations:; Reaction partners; Reagents; Solvents; Temperatures;76.7%
With Candida antarctica lipase In acetonitrile at 50℃; for 24h; Kinetics;76.7%
Stage #1: 2,2'-iminobis[ethanol]; hexanoic acid With benzotriazol-1-ol; triethylamine In dichloromethane for 0.25h; Cooling with ice;
Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Cooling with ice;
benzylamine
100-46-9

benzylamine

hexanoic acid
142-62-1

hexanoic acid

N-benzylhexanamide
6283-98-3

N-benzylhexanamide

Conditions
ConditionsYield
With borane-ammonia complex In 5,5-dimethyl-1,3-cyclohexadiene for 6h; Reflux;99%
With 1-methyl-pyrrolidin-2-one; 3,3'-(phenylphosphinylidene)bis<2(3H)-benzothiazolone; triethylamine for 2h; Ambient temperature;97%
Stage #1: hexanoic acid With N-chlorobenzotriazole; triphenylphosphine In dichloromethane for 0.25h;
Stage #2: benzylamine With triethylamine In dichloromethane at 20℃; for 1.16667h;
92%
hexanoic acid
142-62-1

hexanoic acid

hexanal
66-25-1

hexanal

Conditions
ConditionsYield
With thexylchloroborane-Me2SO4 In dichloromethane for 0.25h; Ambient temperature;99%
With thexylchloroborane-Me2SO4 In dichloromethane for 0.25h; Product distribution; Ambient temperature; other aliphatic and aromatic acids, other products, other times;99%
With thexylbromoborane dimethyl sulfide complex In carbon disulfide; dichloromethane at -20 - 20℃; for 1h;94%
hexanoic acid
142-62-1

hexanoic acid

n-hexanoic anhydride
2051-49-2

n-hexanoic anhydride

Conditions
ConditionsYield
With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 16h;99%
With triethylamine; Phenyl N-phenylphosphoramidochloridate In dichloromethane for 0.75h; Ambient temperature;92%
With N,N,N',N'-tetramethylchlorformamidinium chloride; triethylamine In dichloromethane at -30 - 0℃; for 5h;83%
1-hydroxy-pyrrolidine-2,5-dione
6066-82-6

1-hydroxy-pyrrolidine-2,5-dione

hexanoic acid
142-62-1

hexanoic acid

hexanoic acid hydroxysuccinimide ester
22102-92-7

hexanoic acid hydroxysuccinimide ester

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;99%
With dicyclohexyl-carbodiimide In 1,4-dioxane for 10h; 0 deg C to r.t.;74%
With dicyclohexyl-carbodiimide In DMF (N,N-dimethyl-formamide) at 0℃; for 5h;74%
benzyl 4-oxo-1-piperidinecarboxylate
19099-93-5

benzyl 4-oxo-1-piperidinecarboxylate

hexanoic acid
142-62-1

hexanoic acid

4-(1-carboxy-pentyl)4-hydroxy-piperidine-1-carboxylic acid benzyl ester

4-(1-carboxy-pentyl)4-hydroxy-piperidine-1-carboxylic acid benzyl ester

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃;99%
With n-butyllithium; diisopropylamine 1.) THF, 20 deg C, 20 min, 2.) THF, from -78 deg C to 20 deg C; Multistep reaction;
2,2-Dimethyl-1,3-propanediol
126-30-7

2,2-Dimethyl-1,3-propanediol

hexanoic acid
142-62-1

hexanoic acid

hexanoic acid neopentyl glycol diester

hexanoic acid neopentyl glycol diester

Conditions
ConditionsYield
With sulfuric acid at 219.84℃; under 3.75038 Torr; Pressure; Temperature;99%
With sulfonated graphene oxide In toluene at 110℃; for 6h; Catalytic behavior; Time; Reagent/catalyst;84%
With toluene-4-sulfonic acid In toluene for 6h; Heating;
oxalyl dichloride
79-37-8

oxalyl dichloride

N,O-dimethylhydroxylamine*hydrochloride
6638-79-5

N,O-dimethylhydroxylamine*hydrochloride

hexanoic acid
142-62-1

hexanoic acid

N-methoxy-N-methyl hexanamide
64214-56-8

N-methoxy-N-methyl hexanamide

Conditions
ConditionsYield
Stage #1: oxalyl dichloride; hexanoic acid With N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h;
Stage #2: N,O-dimethylhydroxylamine*hydrochloride With pyridine In chloroform at 0 - 20℃; for 1h;
99%
hexanoic acid
142-62-1

hexanoic acid

rasagiline
136236-51-6

rasagiline

rasagiline hexanoate
1260684-13-6

rasagiline hexanoate

Conditions
ConditionsYield
In di-isopropyl ether for 1.5h; Inert atmosphere;99%

Hexanoic acid Consensus Reports

Reported in EPA TSCA Inventory.

Hexanoic acid Standards and Recommendations

DOT Classification:  8; Label: Corrosive

Hexanoic acid Specification

Hexanoic acid(CAS NO.142-62-1) is also named as 1-Hexanoic acid; 1-Pentanecarboxylic acid; BRN 0773837; Butylacetic acid; CCRIS 1347; Caproic acid; Capronic acid; Hexanoic acid (natural); Hexoic acid; Kyselina kapronova. Hexanoic acid (caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH.  Hexanoic acid is colourless liquid with an unpleasant odor.  It is a fatty acid found naturally in various animal fats and oils.

Physical properties about Hexanoic acid are: (1)ACD/LogP: 1.716; (2)ACD/LogD (pH 5.5): 0.92; (3)ACD/LogD (pH 7.4): -0.87; (4)ACD/BCF (pH 5.5): 1.90; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 32.80; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.428; (12)Molar Refractivity: 31.411 cm3; (13)Molar Volume: 122.202 cm3; (14)Polarizability: 12.452 10-24cm3; (15)Surface Tension: 32.8950004577637 dyne/cm; (16)Density: 0.951 g/cm3; (17)Flash Point: 90.311 °C; (18)Enthalpy of Vaporization: 46.605 kJ/mol; (19)Boiling Point: 204.619 °C at 760 mmHg; (20)Vapour Pressure: 0.158000007271767 mmHg at 25°C

Uses of Hexanoic acid: Hexanoic acid(CAS NO.142-62-1) is used as intermediates of liquid crystals. It is a basic organic materials can be used in the production of various types of products hexanoate. Hexanoic acid is also available for spices, thickeners lubricants, rubber processing aid, varnish drying agent.

When you are using Hexanoic acid, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Avoid contact with eyes;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8);
(2)InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;
(3)SmilesC(CCCC)C(O)=O

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 5mL/kg (5mL/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944.
mouse LC50 inhalation 4100mg/m3/2H (4100mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982.
mouse LD50 intraperitoneal 3180mg/kg (3180mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
mouse LD50 intravenous 1725mg/kg (1725mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
mouse LD50 oral 5gm/kg (5000mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982.
mouse LD50 subcutaneous 3180mg/kg (3180mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
 
rabbit LD50 skin 630uL/kg (.63mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 2050uL/kg (2.05mL/kg)   Union Carbide Data Sheet. Vol. 11/2/1971,

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