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110-19-0

Basic Information
CAS No.: 110-19-0
Name: Isobutyl acetate
Article Data: 99
Cas Database
Molecular Structure:
Molecular Structure of 110-19-0 (Isobutyl acetate)
Formula: C6H12O2
Molecular Weight: 116.16
Synonyms: Aceticacid, isobutyl ester (6CI,8CI);2-Methylpropyl acetate;b-Methylpropyl ethanoate;
EINECS: 203-745-1
Density: 0.883 g/cm3
Melting Point: -99 °C
Boiling Point: 116.6 °C at 760 mmHg
Flash Point: 21.7 °C
Solubility: 7 g/L (20 °C) in water
Appearance: clear colorless liquid
Hazard Symbols: FlammableF
Risk Codes: 11-66
Safety: 16-23-25-29-33
Transport Information: UN 1213 3/PG 2
PSA: 26.30000
LogP: 1.20550
Synthetic route
Reaxys ID: 11464140

Reaxys ID: 11464140

110-19-0

2-methylpropyl acetate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
78-83-1

2-methyl-propan-1-ol

108-24-7

acetic anhydride

110-19-0

2-methylpropyl acetate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
CoCl2 In acetonitrile Ambient temperature; Yields of byproduct given;A 85%
B 15%
C n/a
109-53-5

isobutyl vinyl ether

75-36-5

acetyl chloride

110-19-0

2-methylpropyl acetate

Conditions
ConditionsYield
CoCl2 In acetonitrile Ambient temperature;77%
cobalt(II) chloride In acetonitrile at 0℃; for 1h;77%
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    Name :Isobutyl acetate Synonyms :iso-Butyl acetate; 2-Methylpropyl acetate Molecular Formula :C6H12O2 Molecular Weight :116.16 EINECS :203-745…Appearance:colorless transparent liquid. Storage:Store in a cool dry place, not the open air. Package:2

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Chemistry

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

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.

Consensus Reports

Reported in EPA TSCA Inventory.

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: FlammableF
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

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

Analytical Methods

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

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.

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