Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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
hexanoic acid
Conditions | Yield |
---|---|
With ozone In dichloromethane at -78℃; | 99% |
potassium salt of 6-bromohexanoic acid
hexanoic acid
Conditions | Yield |
---|---|
With air; triethyl borane; bis{4-[2-(2-methoxyethoxy)ethoxy]phenyl}silane In tetrahydrofuran; water at 20℃; for 4h; Reduction; | 99% |
A
caprolactam
B
pentamide
C
5-hexenoic acid
D
hexanoic acid
E
valeric acid
Conditions | Yield |
---|---|
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)
A
tetraphenylantimony(V) chloride
B
hexanoic acid
Conditions | Yield |
---|---|
With aq. HCl | A 99% B n/a |
Conditions | Yield |
---|---|
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
2-Methylphenylboronic acid
A
1-(o-tolyl)hexan-1-one
B
hexanoic acid
Conditions | Yield |
---|---|
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h; | A 98% B n/a |
Conditions | Yield |
---|---|
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
hexanoic acid
Conditions | Yield |
---|---|
With chromium(VI) oxide In dichloromethane; acetic acid at 25℃; for 12h; | 97% |
hexanoic acid
Conditions | Yield |
---|---|
With air; triethyl borane; bis[4-(2-hydroxyethoxy)phenyl]silane In tetrahydrofuran; water at 20℃; for 4h; Reduction; | 97% |
Conditions | Yield |
---|---|
With P(p-CH3OC6H4)3; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h; | A n/a B 97% |
Conditions | Yield |
---|---|
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
hexanoic acid
Conditions | Yield |
---|---|
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
A
2-methylpropane-2-sulfinic acid
B
t-butylsulfonic acid
C
hexanoic acid
Conditions | Yield |
---|---|
With water; lithium bromide In acetonitrile electrolysis; further conditions: LiCl, electrolysis; | A n/a B n/a C 96% |
Conditions | Yield |
---|---|
With tricyclohexylphosphine; palladium diacetate In tetrahydrofuran; water at 60℃; for 16h; | A n/a B 96% |
5-hexanolide
hexanoic acid
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With nitric acid In dichloromethane at 0℃; for 2h; | A 60% B 95% |
n-hexanoic anhydride
phenylboronic acid
A
caprophenone
B
hexanoic acid
Conditions | Yield |
---|---|
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 %; |
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With sodium hydroxide; sodium bromite; sodium bromide In water for 12h; Ambient temperature; | 93% |
(E)-oct-2-en-1-ol
hexanoic acid
Conditions | Yield |
---|---|
With potassium permanganate; H-montmorillonite In water; benzene at 25 - 30℃; for 1h; | 92% |
Conditions | Yield |
---|---|
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
A
Triphenylphosphine oxide
B
hexanoic acid
Conditions | Yield |
---|---|
With sodium hydroxide; sodium hypochlorite In tetrahydrofuran at 25℃; for 4h; | A n/a B 92% |
dipentyl ketone
benzaldehyde
A
(E)-1-phenyl-1-hexene
B
hexanoic acid
Conditions | Yield |
---|---|
With boron trifluoride diacetate In hexane for 2.5h; Aldol-Grob reaction; Heating; | A n/a B 92% |
Conditions | Yield |
---|---|
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
hexanoic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water | 92% |
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With 18-crown-6 ether; potassium carbonate at 90 - 150℃; for 2h; | 100% |
2-methylmethoxybenzene
hexanoic acid
1-(4-methoxy-3-methylphenyl)-1-hexanone
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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
hexanoic acid
hexanoic acid hydroxysuccinimide ester
Conditions | Yield |
---|---|
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
hexanoic acid
Conditions | Yield |
---|---|
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; |
Conditions | Yield |
---|---|
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
N,O-dimethylhydroxylamine*hydrochloride
hexanoic acid
N-methoxy-N-methyl hexanamide
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
In di-isopropyl ether for 1.5h; Inert atmosphere; | 99% |
Reported in EPA TSCA Inventory.
DOT Classification: 8; Label: Corrosive
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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