3-oxobutan-2-yl butanoate

• ChemBase ID: 151309
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCCC(=O)OC(C)C(=O)C
• Canonical SMILES: CCCC(=O)OC(C(=O)C)C
• InChI: InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
• InChIKey: LJDWJXUIGKSETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxobutan-2-yl butanoate
• IUPAC Traditional name: 3-oxobutan-2-yl butanoate
• Synonyms: Butan-3-one-2-yl butanoate; 丁酸-3-丁酮-2-酯

Database IDs

• CAS Number: 84642-61-5
• EC Number: 283-438-7
• MDL Number: MFCD00053090
• PubChem SID: 162245465; 24901648
• PubChem CID: 529253
• FEMA ID: 3332
• Council of Europe Number: 10525
• Flavis Number: 9.264

CALCULATED PROPERTIES

• Acid pKa: 17.633995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4440259
• LogD (pH = 7.4): 1.4440259
• Log P: 1.4440259
• Molar Refractivity: 40.7703 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

• Flash Point: 177.8 °F; 81 °C
• Density: 0.982 g/mL at 25 °C
• Refractive Index: n20/D 1.4185(lit.)
• Organoleptic: berry; cheese; sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Linear Formula: CH3CH2CH2CO2CH(CH3)COCH3

DETAILS

Sigma Aldrich - W333204

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