2-methylpropyl 3-oxobutanoate

• ChemBase ID: 138910
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(C)COC(=O)CC(=O)C
• Canonical SMILES: CC(COC(=O)CC(=O)C)C
• InChI: InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
• InChIKey: ZYXNLVMBIHVDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3-oxobutanoate
• IUPAC Traditional name: 2-methylpropyl 3-oxobutanoate
• Synonyms: Isobutyl acetoacetate; ACIB; 乙酰乙酸异丁酯

Database IDs

• CAS Number: 7779-75-1
• EC Number: 231-937-5
• MDL Number: MFCD00059349
• Beilstein Number: 1761405
• PubChem SID: 24845044; 162233161; 24846852
• PubChem CID: 522677
• FEMA ID: 2177
• Council of Europe Number: 242
• Flavis Number: 9.404

CALCULATED PROPERTIES

• Acid pKa: 9.930989
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6220227
• LogD (pH = 7.4): 1.6207627
• Log P: 1.3887055
• Molar Refractivity: 41.0522 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

• Apperance: clear liquid
• Boiling Point: 100 °C/22 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424; n20/D 1.424(lit.)
• Organoleptic: wine-like; fruity

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥96.0% (GC); ≥97.0% (GC); ≥98%; ≥98.0% (GC)
• Grade: Lonza quality; produced by Wacker
• Impurities: ≤0.10% water; ≤0.20% acid (as acetic acid); ≤3.0% 2-butanol
• Linear Formula: CH3COCH2COOCH2CH(CH3)3

DETAILS

Sigma Aldrich - W217700

Features and Benefits
Sweet, wine-like, fruity

Sigma Aldrich - 688657

Packaging
1 kg in glass bottle

Sigma Aldrich - 00483

Caution
may discolor to yellow on storage

Sigma Aldrich - 10902

Other Notes
prices for bulk quantities on request