3-methylbutyl 2-oxopropanoate

• ChemBase ID: 140260
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(C)CCOC(=O)C(=O)C
• Canonical SMILES: CC(CCOC(=O)C(=O)C)C
• InChI: InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
• InChIKey: LBKWGGFVEDOVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-oxopropanoate
• IUPAC Traditional name: 3-methylbutyl 2-oxopropanoate
• Synonyms: Isoamyl pyruvate; 丙酮酸异戊酯

Database IDs

• CAS Number: 7779-72-8
• EC Number: 231-934-9
• MDL Number: MFCD00238527
• PubChem SID: 24900851; 162234504
• PubChem CID: 537682
• FEMA ID: 2083
• Council of Europe Number: 431
• Flavis Number: 9.443

CALCULATED PROPERTIES

• Acid pKa: 16.901808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0560195
• LogD (pH = 7.4): 2.0560195
• Log P: 2.0560195
• Molar Refractivity: 41.181 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• German water hazard class: 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%
• Linear Formula: CH3COCO2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W208302

Packaging
100 g in glass bottle