Isobutyl acetate supplier | CasNO.110-19-0

Name
Isobutyl acetate
EINECS 203-745-1
CAS No. 110-19-0
Article Data99
CAS DataBase
Density 0.883 g/cm³
Solubility 7 g/L (20 °C) in water
Melting Point -99 °C
Formula C₆H₁₂O₂
Boiling Point 116.6 °C at 760 mmHg
Molecular Weight 116.16
Flash Point 21.7 °C
Transport Information UN 1213 3/PG 2
Appearance clear colorless liquid
Safety 16-23-25-29-33
Risk Codes 11-66
Molecular Structure
Hazard Symbols F
Synonyms Aceticacid, isobutyl ester (6CI,8CI);2-Methylpropyl acetate;b-Methylpropyl ethanoate;
PSA 26.30000
LogP 1.20550

Synthetic route

Reaxys ID: 11464140: Reaxys ID: 11464140

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With hydrogen at 40℃; under 7500.75 Torr;	99%
With hydrogen at 40℃; under 7500.75 Torr;	96.9%

: 108-05-4
vinyl acetate

: 78-83-1
2-methyl-propan-1-ol

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With pseudomonas fuorescens lipase immobilized on multiwall carbon nano-tubes at 50℃; for 4.5h; Green chemistry;	99%
With Mycobacterium smegmatis acyl transferase In aq. phosphate buffer pH=7.5; Enzymatic reaction;
With acyltransferase from Mycobacterium smegmatis In aq. phosphate buffer pH=7.5; Enzymatic reaction;

Reaxys ID: 11465423: Reaxys ID: 11465423

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
ruthenium on γ-alumina at 95.5℃;	98.6%

: 78-83-1
2-methyl-propan-1-ol

: 64-19-7
acetic acid

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
copper methanesulfonate In cyclohexane at 85 - 90℃; for 2.5h;	95%
With sodium hydrogen sulfate for 1h; Esterification; Heating;	92.5%
With 1-butyl-2-methylbenzimidazolium tetrafluoroborate at 120℃; for 2h;	89%

: 78-83-1
2-methyl-propan-1-ol

: 3618-96-0
(S)-N-acetylphenylalanine

A: 110-19-0
2-methylpropyl acetate

B: 7524-50-7
methyl (2S)-2-amino-3-phenylpropanoate hydrochloride

Conditions

Conditions	Yield
Stage #1: (S)-N-acetylphenylalanine With triphenyl phosphite; chlorine; triethylamine In tetrahydrofuran at -30℃; Stage #2: 2-methyl-propan-1-ol In tetrahydrofuran at -30 - 20℃; Stage #3: With water	A n/a B 95%

...Expand

: 78-83-1
2-methyl-propan-1-ol

: 108-24-7
acetic anhydride

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With N-methylmorpholinium propanesulfonic acid ammonium hydrogensulfate at 25℃; for 0.0833333h; Inert atmosphere; neat (no solvent); chemoselective reaction;	94%
ruthenium trichloride In acetonitrile at 20℃; for 0.416667h;	91%
With cadmium(II) oxide at 80℃; for 0.333333h; Neat (no solvent); Microwave irradiation;	85%

: 591-87-7
Allyl acetate

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
ruthenium on γ-alumina at 102℃;	93%

: 78-83-1
2-methyl-propan-1-ol

: 581-55-5
benzylidene 1,1-diacetate

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With C. antarctica B immobilized lipase In toluene at 60℃; for 7h; Enzymatic reaction;	87%

: 940-49-8
benzyl iso-butyl ether

: 75-36-5
acetyl chloride

A: 110-19-0
2-methylpropyl acetate

B: 100-44-7
benzyl chloride

C: 431-03-8
dimethylglyoxal

Conditions

Conditions	Yield
CoCl2 In acetonitrile Ambient temperature; Yields of byproduct given;	A 85% B 15% C n/a

...Expand

: 109-53-5
isobutyl vinyl ether

: 75-36-5
acetyl chloride

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
CoCl2 In acetonitrile Ambient temperature;	77%
cobalt(II) chloride In acetonitrile at 0℃; for 1h;	77%

: 78-83-1
2-methyl-propan-1-ol

: 75-36-5
acetyl chloride

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With potassium hydroxide; sodium hydroxide; tetrabutyl-ammonium chloride at 0℃; for 0.125h;	72%
With zinc(II) chloride at 30℃; for 1.08333h; Neat (no solvent);	63%
With diethyl ether
With coal fly ash supported phosphomolybdic acid at 110℃; Temperature; Microwave irradiation; Green chemistry;

: 60-35-5
acetamide

: 78-83-1
2-methyl-propan-1-ol

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With silicon tetrafluoride

: 463-51-4
Ketene

: 78-83-1
2-methyl-propan-1-ol

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With sulfuric acid
With boron trifluoride

: 56-23-5
tetrachloromethane

: 15289-94-8
N-isobutyl-N-nitroso-acetamide

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
at 77℃;

...Expand

: 78-83-1
2-methyl-propan-1-ol

: 127-09-3
sodium acetate

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With sulfuric acid

: α-isobutyloxy-isobutyraldehyde isobutyl semiacetal

A: 110-19-0
2-methylpropyl acetate

B: 20818-81-9
2-hydroxy-2-methylpropanal

Conditions

Conditions	Yield
With acetic acid

: 75-07-0
acetaldehyde

: 78-84-2
isobutyraldehyde

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With aluminum ethoxide

: 542-55-2
isobutyl formate

: 64-19-7
acetic acid

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With sulfuric acid; benzene at 77℃; unter Abdestillieren des Azeotrops Ameisensaeure-Benzol;

: α-isobutyloxy-isobutyraldehyde isobutyl semiacetal

: 64-19-7
acetic acid

A: 110-19-0
2-methylpropyl acetate

B: 20818-81-9
2-hydroxy-2-methylpropanal

...Expand

: 627-02-1
ethyl isobutyl ether

: 75-36-5
acetyl chloride

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With zinc(II) chloride at 25℃;

: 108-10-1
4-methyl-2-pentanone

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With disodium hydrogenphosphate; dichloromethane; trifluoroacetyl peroxide
With Sn-palygorskite; dihydrogen peroxide In 1,4-dioxane at 90℃; for 24h; Baeyer-Villiger oxidation;
With dihydrogen peroxide; tin; magnesium silicate aluminate In 1,4-dioxane at 90℃; for 24h; Bayer-Villiger oxidation;

: 758-12-3
deuteroacetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 1186-52-3
tetradeuterioacetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 64-19-7
acetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 107-39-1
2,4,4-trimethyl-1-pentene

B: 540-88-5
acetic acid tert-butyl ester

C: 105-46-4
sec-Butyl acetate

D: 110-19-0
2-methylpropyl acetate

E: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Rate constant; Thermodynamic data; ΔH(excit.), ΔS(excit.);

...Expand

: 64-19-7
acetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 78-83-1
2-methyl-propan-1-ol

: 141-78-6
ethyl acetate

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
K2CO3 + 5percent Carbowax 6000 at 170℃;	46 % Chromat.
With Mycobacterium smegmatis acyl transferase In aq. phosphate buffer at 21℃; for 0.5h; pH=7.5; Inert atmosphere; Enzymatic reaction;

: 5669-09-0
1,1-bis(isobutyloxy)-ethane

: 64-19-7
acetic acid

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With water; N-chlorobenzamide at 313℃; Kinetics; Further Variations:; pH-values; Reagents; Temperatures; Oxidation;

: 555-75-9
aluminum ethoxide

: 75-07-0
acetaldehyde

: 78-84-2
isobutyraldehyde

A: 110-19-0
2-methylpropyl acetate

B: 141-78-6
ethyl acetate

C: 97-62-1
Ethyl isobutyrate

D isobutyl isobutyrate: isobutyl isobutyrate

Conditions

Conditions	Yield
analog reagiert statt bei Einw.von Aluminiumaethylat mit Isovaleraldehyd, mit Benzaldehyd sowie mit Zimtaldehyd;

...Expand

: 187737-37-7
propene

carbon monoxide: carbon monoxide

: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With hydrogen; cobalt(II) acetate at 175 - 250℃; under 514855 Torr; und Essigsaeure;

: 110-19-0
2-methylpropyl acetate

: 505-32-8
isophytol

: 700-13-0
Trimethylhydroquinone

: 59-02-9
Tocopherol

Conditions

Conditions	Yield
With hydrogenchloride; Zinc chloride In water; toluene	99.6%
With hydrogenchloride; Zinc chloride In water; toluene	98.6%

...Expand

: 110-19-0
2-methylpropyl acetate

: 64-17-5
ethanol

Conditions

Conditions	Yield
With C17H16BrMnNO3P; potassium tert-butylate; hydrogen In 1,4-dioxane at 100℃; under 37503.8 Torr; for 16h; Autoclave;	99%

: 110-19-0
2-methylpropyl acetate

: 123-11-5
4-methoxy-benzaldehyde

: 136748-36-2
isobutyl p-methoxycinnamate

Conditions

Conditions	Yield
With pyridine; titanium tetrachloride In 5,5-dimethyl-1,3-cyclohexadiene at -10 - 10℃; for 12h;	98%

: 106-24-1
Geraniol

: 110-19-0
2-methylpropyl acetate

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 30h;	96%

: 110-19-0
2-methylpropyl acetate

: 60-12-8
2-phenylethanol

: 103-45-7
acetic acid phenethyl ester

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 19h;	93%

: 110-19-0
2-methylpropyl acetate

: (SS)-2-methyl-N-(2,2,2-trifluoroethylidene)-propane-2-sulfinamide

: (S)-isobutyl 4,4,4-trifluoro-3-((S)-2-methylpropan-2-ylsulfinamido)butanoate

Conditions

Conditions	Yield
Stage #1: 2-methylpropyl acetate With lithium diisopropyl amide In tetrahydrofuran; toluene at -78℃; for 1h; Inert atmosphere; Stage #2: (SS)-2-methyl-N-(2,2,2-trifluoroethylidene)-propane-2-sulfinamide In tetrahydrofuran; toluene at -78 - 20℃; for 2h; Inert atmosphere; diastereoselective reaction;	86%

: 591-50-4
iodobenzene

: 110-19-0
2-methylpropyl acetate

: 55-21-0
benzamide

A: 93-98-1
N-phenyl benzoyl amide

B: 120-50-3
isobutyl benzoate

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Green chemistry;	A 85% B 15%

...Expand

: 110-19-0
2-methylpropyl acetate

: 100-51-6
benzyl alcohol

: 28048-94-4
2-methylpropyl 3-phenypropionate

Conditions

Conditions	Yield
With C15H17ClIrNOP; potassium tert-butylate In toluene at 60℃; for 12h; Schlenk technique; Inert atmosphere; Glovebox;	84%

: 110-19-0
2-methylpropyl acetate

: 696-62-8
para-iodoanisole

: 55-21-0
benzamide

A: 120-50-3
isobutyl benzoate

B: 7472-54-0
N-(p-methoxyphenyl)benzamide

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Catalytic behavior; Reagent/catalyst; Green chemistry;	A 22% B 83%

...Expand

: 591-50-4
iodobenzene

: 110-19-0
2-methylpropyl acetate

: 1801-10-1
3-trifluoromethylbenzamide

A: C12H13F3O2

B: 106376-18-5
N-phenyl-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Green chemistry;	A 19% B 81%

...Expand

: 110-19-0
2-methylpropyl acetate

: 100-51-6
benzyl alcohol

: 140-11-4
Benzyl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 16h;	76%

: 110-19-0
2-methylpropyl acetate

: ethyl 3,4-dimethoxy-α-(3,4-dimethoxybenzyl)cinnamate

: 1267491-56-4
6-ethoxycarbonyl-5-((2-methylpropoxy)carbonylmethyl)-2,3,9,10-tetramethoxy-5H-dibenzo[a,c]cycloheptene

Conditions

Conditions	Yield
Stage #1: ethyl 3,4-dimethoxy-α-(3,4-dimethoxybenzyl)cinnamate With molybdenum(V) chloride; titanium tetrachloride In dichloromethane at 0 - 20℃; Inert atmosphere; Stage #2: 2-methylpropyl acetate With triethylamine In dichloromethane at 20℃; Cooling with ice;	72%

: 110-19-0
2-methylpropyl acetate

: 696-62-8
para-iodoanisole

: 1801-10-1
3-trifluoromethylbenzamide

A: N-(4-methoxyphenyl)-3-(trifluoromethyl)benzamide

B: C12H13F3O2

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Green chemistry;	A 66% B 18%

...Expand

: 111-87-5
octanol

: 110-19-0
2-methylpropyl acetate

: 112-14-1
n-octyl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 29h;	63%

: 2-acetoxyethane phosphonic acid diethyl ester

: 110-19-0
2-methylpropyl acetate

: 39997-40-5
2-hydroxyethanephosphonic acid diethyl ester

Conditions

Conditions	Yield
With hydrogenchloride In 2-methyl-propan-1-ol	62%

: 110-19-0
2-methylpropyl acetate

: 104-54-1
3-Phenylpropenol

: 103-54-8
cinnamyl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 25h;	62%

: 591-50-4
iodobenzene

: 110-19-0
2-methylpropyl acetate

: 98-92-0
nicotinamide

A: 31678-58-7
Iso-butyl nicotinate

B: 1752-96-1
N-phenylnicotinamide

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Green chemistry;	A 6% B 61%

...Expand

: 122-99-6
2-Phenoxyethanol

: 110-19-0
2-methylpropyl acetate

: 6192-44-5
2-phenoxyethyl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 19h;	59%

: 110-19-0
2-methylpropyl acetate

: 13329-40-3
4-Iodoacetophenone

: 55-21-0
benzamide

A: 120-50-3
isobutyl benzoate

B: 5411-13-2
N-(4-acetylphenyl)benzamide

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; N-(2-fluorophenyl)picolinamide at 150℃; for 24h; Green chemistry;	A 9% B 59%

...Expand

Isobutyl acetate Chemical Properties

Molecular Structure of Isobutyl acetate (CAS NO.110-19-0):

IUPAC Name: 2-methylpropyl acetate
Empirical Formula: C₆H₁₂O₂
Molecular Weight: 116.1583
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 26.3 Å²
Index of Refraction: 1.395
Molar Refractivity: 31.57 cm³
Molar Volume: 131.4 cm³
Surface Tension: 24.6 dyne/cm
Density: 0.883 g/cm³
Flash Point: 21.7 °C
Enthalpy of Vaporization: 35.5 kJ/mol
Boiling Point: 116.6 °C at 760 mmHg
Vapour Pressure: 18 mmHg at 25°C
CAS Registry Number 110-19-0
EINECS: 203-745-1
Melting point: -99°C
Water solubility: 7 g/L (20 ^oC)
InChI
InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Smiles
C(COC(C)=O)(C)C
Product Categories: ester Flavor; Alpha Sort; Alphabetic; Chemical Class; E-LAnalytical Standards; EstersAnalytical Standards; I; Volatiles/ Semivolatiles; Alphabetical Listings; Certified Natural ProductsFlavors and Fragrances; Flavors and Fragrances; I-L

Isobutyl acetate Toxicity Data With Reference

1.	skn-rbt 500 mg open MLD	UCDS** Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 11/3 ,1971.
2.	skn-rbt 500 mg/24H MOD	FCTXAV Food and Cosmetics Toxicology. 16 (1978),637.
3.	eye-rbt 500 mg/24H MOD	FCTXAV Food and Cosmetics Toxicology. 16 (1978),637.
4.	orl-rat LD50:13,400 mg/kg	NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),8.
5.	ihl-rat LCLo:8000 ppm/4H	AIHAAP American Industrial Hygiene Association Journal. 23 (1962),95.
6.	orl-rbt LD50:4763 mg/kg	IMSUAI Industrial Medicine and Surgery. 41 (1972),31.

Isobutyl acetate Consensus Reports

Reported in EPA TSCA Inventory.

Isobutyl acetate Safety Profile

Mildly toxic by ingestion and inhalation. A skin and eye irritant. Upon absorption by the body it can hydrolyze to acetic acid and isobutanol. Highly flammable liquid. A very dangerous fire and moderate explosion hazard when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also Esters and n-butyl acetate.
Hazard Codes: F
Risk Statements: 11-66
R11:Highly flammable.
R66:Repeated exposure may cause skin dryness or cracking.
Safety Statements: 16-23-25-29-33
S16:Keep away from sources of ignition.
S23:Do not breathe vapour.
S25:Avoid contact with eyes.
S29:Do not empty into drains.
S33:Take precautionary measures against static discharges.
RIDADR: UN 1213 3/PG 2
WGK Germany: 1
RTECS: AI4025000
HazardClass: 3
PackingGroup: II

Isobutyl acetate Standards and Recommendations

OSHA PEL: TWA 150 ppm
ACGIH TLV: TWA 150 ppm
DFG MAK: 100 ppm (480 mg/m³)
DOT Classification: 3; Label: Flammable Liquid

Isobutyl acetate Analytical Methods

For occupational chemical analysis use NIOSH: Esters I, 1450.

Isobutyl acetate Specification

Isobutyl acetate , with CAS number of 110-19-0, can be called Aceticacid, isobutyl ester ; 2-Methylpropyl acetate ; Isobutyl acetate ; b-Methylpropyl ethanoate . Isobutyl acetate Like many esters, it has a fruity or floral smell at low concentrations and occurs naturally in raspberries, pears and other plants. At higher concentrations the odor can be unpleasant and may cause symptoms of central nervous system depression such as nausea, dizziness and headache. The chemical compound Isobutyl acetate (CAS NO.110-19-0)) is a common solvent. It is produced from the esterification of isobutanol with acetic acid, can be used as a solvent for lacquer and nitrocellulose.

Product Name

Isobutyl acetate

Synthetic route

Isobutyl acetate Chemical Properties

Isobutyl acetate Toxicity Data With Reference

Isobutyl acetate Consensus Reports

Isobutyl acetate Safety Profile

Isobutyl acetate Standards and Recommendations

Isobutyl acetate Analytical Methods

Isobutyl acetate Specification

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