3-methylbutyl 3-oxobutanoate

• ChemBase ID: 137651
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CC(C)CCOC(=O)CC(=O)C
• Canonical SMILES: CC(CCOC(=O)CC(=O)C)C
• InChI: InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
• InChIKey: XHRGPLDMNNGHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-oxobutanoate
• IUPAC Traditional name: 3-methylbutyl 3-oxobutanoate
• Synonyms: Isoamyl acetoacetate; 乙酰乙酸异戊酯

Database IDs

• CAS Number: 2308-18-1
• EC Number: 218-991-5
• MDL Number: MFCD00059355
• PubChem SID: 162231913
• PubChem CID: 61296
• FEMA ID: 3551
• Council of Europe Number: 227
• Flavis Number: 9.401

CALCULATED PROPERTIES

• Acid pKa: 9.930989
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9886377
• LogD (pH = 7.4): 1.9873776
• Log P: 1.7553204
• Molar Refractivity: 45.7302 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91 °C/6 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.968 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)
• Organoleptic: herbaceous; ethereal; wine-like

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Linear Formula: CH3COCH2CO2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W355100

Features and Benefits
Herbaceous, ethereal, wine-like