butyl 4-oxopentanoate

• ChemBase ID: 90414
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O(CCCC)C(=O)CCC(=O)C
• Canonical SMILES: CCCCOC(=O)CCC(=O)C
• InChI: InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
• InChIKey: ISBWNEKJSSLXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-oxopentanoate
• IUPAC Traditional name: butyl 4-oxopentanoate
• Synonyms: Butyl levulinate; Butyl levulinate; Butyl 4-oxopentanoate; 乙酰丙酸丁酯

Database IDs

• CAS Number: 2052-15-5
• EC Number: 218-143-4
• MDL Number: MFCD00009449
• PubChem SID: 162077224; 24850818; 24900918
• PubChem CID: 16331
• FEMA ID: 2207
• Council of Europe Number: 374
• Flavis Number: 9.436

CALCULATED PROPERTIES

• Acid pKa: 17.542103
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4009356
• LogD (pH = 7.4): 1.4009356
• Log P: 1.4009356
• Molar Refractivity: 45.7308 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/5.5 mmHg(lit.); 106-108°C/5.55mm
• Flash Point: 197.6 °F; 92 °C
• Density: 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427(lit.)
• Organoleptic: fruity

Safety Information

• Storage Warning: Irritant
• RTECS: OI1695000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%; 95+%; 98%
• Linear Formula: CH3COCH2CH2CO2(CH2)3CH3

DETAILS

Sigma Aldrich - W220701

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 179531

Packaging
500 mL in glass bottle