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Cas Database

Name	Isobutyl acetate	EINECS	203-745-1
CAS No.	110-19-0	Density	0.883 g/cm³
PSA	26.30000	LogP	1.20550
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;	Article Data	99

Isobutyl acetate 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%

: 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

: 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%

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.

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