2-methylpropyl acetate

• ChemBase ID: 109614
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC(C)COC(=O)C
• Canonical SMILES: CC(COC(=O)C)C
• InChI: InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
• InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl acetate
• IUPAC Traditional name: isobutyl acetate
• Synonyms: ISOBUTYL ACETATE; Isobutyl acetate; acetic acid; isobutyl ester; Acetic acid isobutyl ester; 乙酸异丁酯

Database IDs

• CAS Number: 110-19-0
• EC Number: 203-745-1
• MDL Number: MFCD00008932
• Beilstein Number: 1741909
• Merck Index: 145130
• PubChem SID: 24890060; 162095248; 24900889; 24900888; 24878224
• PubChem CID: 8038
• CHEBI ID: 50569
• CHEMBL: 46999
• Chemspider ID: 7747
• FEMA ID: 2175
• Unique Ingredient Identifier: 7CR47FO6LF
• Wikipedia Title: Isobutyl_acetate
• Council of Europe Number: 195c; 195
• Flavis Number: 9.005

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.1668515
• LogD (pH = 7.4): 1.1668515
• Log P: 1.1668515
• Molar Refractivity: 31.157 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Solubility: Slightly soluble; 0.63-0.7g/100g at 20 °C in water
• Apperance: Colourless liquid
• Melting Point: -98.6°C; -99 °C(lit.); -99°C; -99°C
• Boiling Point: 111°C; 115-117 °C(lit.); 116-117°C; 118°C
• Flash Point: 18°C(64°F); 22 °C; 71.6 °F
• Auto Ignition Point: 793 °F
• Density: 0.858 g/ml; 0.867 g/mL at 25 °C(lit.); 0.870; 0.875 g/cm^3, liquid
• Refractive Index: 1.3895; n20/D 1.39(lit.); n20/D 1.390
• Vapor Pressure: 15 mmHg ( 20 °C)
• Vapor Density: >4 (vs air)
• Organoleptic: apple; banana; ethereal; pear; pineapple; sweet; apple; banana; pear; pineapple; sweet; wine-like; minty

Safety Information

• RTECS: AI4022500; AI4025000
• European Hazard Symbols: Flammable (F)
• UN Number: 1213; UN1213
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-66; R:11-66
• Safety Statements: 16-23-25-29-33; S:16-23-25-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• Explode Limits: 10.5 %
• GHS Hazard statements: H225; H225-H303
• GHS Precautionary statements: P210; P210-P261-P262-P243
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1213 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >99.8% (GC); ≥97%; ≥98%; ≥98.5% (GC); 95%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COOCH2CH(CH3)2

DETAILS

MP Biomedicals - 05211837

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W217514

Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - W217506

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
4, 9, 20 kg in comp drum

Sigma Aldrich - 537470

Packaging
1, 3 L in glass bottle
25 mL in glass bottle