ethyl 2-methylbutanoate

• ChemBase ID: 149773
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(CC)C
• InChI: InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
• InChIKey: HCRBXQFHJMCTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylbutanoate
• IUPAC Traditional name: ethyl 2-methylbutanoate
• Synonyms: Ethyl 2-methylbutyrate; 2-Methylbutyric acid ethyl ester; 2-甲基丁酸乙酯

Database IDs

• CAS Number: 7452-79-1
• EC Number: 231-225-4
• MDL Number: MFCD00012217
• Beilstein Number: 1720887
• PubChem SID: 24901089; 162243935; 24858543; 24901090
• PubChem CID: 24020
• FEMA ID: 2443
• Council of Europe Number: 265c; 265
• Flavis Number: 9.409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.967447
• LogD (pH = 7.4): 1.967447
• Log P: 1.967447
• Molar Refractivity: 35.9638 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133°C; 133 °C(lit.)
• Flash Point: 26 °C; 26°C(78°F); 78.8 °F
• Density: 0.865 g/mL at 25 °C(lit.); 0.869
• Refractive Index: 1.3970; n20/D 1.397(lit.)
• Organoleptic: apple; green; plum; fruity; green

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CH2CH(CH3)COOC2H5

DETAILS

Sigma Aldrich - 306886

Packaging
5, 100 mL in glass bottle

Sigma Aldrich - W244309

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

Sigma Aldrich - W244317

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