methyl 2-methylbutanoate

• ChemBase ID: 147047
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC(C)C(=O)OC
• Canonical SMILES: CCC(C(=O)OC)C
• InChI: InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
• InChIKey: OCWLYWIFNDCWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylbutanoate
• IUPAC Traditional name: methyl 2-methylbutanoate
• Synonyms: Methyl 2-methylbutyrate; 2-Methylbutyric acid methyl ester; 2-甲基丁酸甲酯

Database IDs

• CAS Number: 868-57-5
• EC Number: 212-778-0
• MDL Number: MFCD00009335
• Beilstein Number: 1720409
• PubChem SID: 24901285; 162241239; 24901284; 24856763; 24884528
• PubChem CID: 13357
• FEMA ID: 2719
• Council of Europe Number: 2085c; 2085
• Flavis Number: 9.483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6106391
• LogD (pH = 7.4): 1.6106391
• Log P: 1.6106391
• Molar Refractivity: 31.2152 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C; 115 °C(lit.)
• Flash Point: 16°C(61°F); 32 °C; 89.6 °F
• Density: 0.88 g/mL at 25 °C(lit.); 0.885
• Refractive Index: 1.3940; n20/D 1.393(lit.); n20/D 1.394
• Organoleptic: apple; sweet

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10; 11
• Safety Statements: 16-33; 7/9-16-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H225; H226
• GHS Precautionary statements: P210-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 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3CH2CH(CH3)COOCH3

DETAILS

Sigma Aldrich - W271926

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 277452

Packaging
50 mL in glass bottle

Sigma Aldrich - W271918

Packaging
1 kg in poly bottle
4, 9 kg in steel drum
1 sample in glass bottle
100 g in glass bottle
20 kg in comp drum