2-methylbutyl 3-methylbutanoate

• ChemBase ID: 150336
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCC(C)COC(=O)CC(C)C
• Canonical SMILES: CCC(COC(=O)CC(C)C)C
• InChI: InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
• InChIKey: CYGPPWVXOWCHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutyl 3-methylbutanoate
• IUPAC Traditional name: 2-methylbutyl 3-methylbutanoate
• Synonyms: 2-Methylbutyl 3-methylbutanoate; 2-Methylbutyl isovalerate; 3-甲基丁酸2-甲基丁酯; 异戊酸2-甲基丁酯

Database IDs

• CAS Number: 2445-77-4
• EC Number: 219-496-7
• MDL Number: MFCD00209537
• PubChem SID: 24901746; 162244497; 24901747
• PubChem CID: 62445
• FEMA ID: 3506
• Council of Europe Number: 10772
• Flavis Number: 9.531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0435438
• LogD (pH = 7.4): 3.0435438
• Log P: 3.0435438
• Molar Refractivity: 49.5345 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-195 °C(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.858 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Organoleptic: apple; apple; fatty; sweet; herbaceous; waxy; minty; wine-like; soapy

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: (CH3)2CHCH2CO2CH2CH(CH3)C2H5

DETAILS

Sigma Aldrich - W350613

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

Sigma Aldrich - W350605

Biochem/physiol Actions
Taste at 15 ppm
Other Notes
Natural occurrence: Peppermint, Scotch spearmint, sherry and whiskey.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum