methyl 4-acetyl-5-oxohexanoate

• ChemBase ID: 122161
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(CCC(=O)OC)(C(=O)C)C(=O)C
• Canonical SMILES: COC(=O)CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-5-9(12)13-3/h8H,4-5H2,1-3H3
• InChIKey: XFUDNZLAPUHONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-5-oxohexanoate
• IUPAC Traditional name: methyl 4-acetyl-5-oxohexanoate
• Synonyms: methyl 4-acetyl-5-oxohexanoate; Methyl 4-acetyl-5-oxohexanoate; 4-乙酰基-5-羰基己酸甲酯

Database IDs

• CAS Number: 13984-53-7
• MDL Number: MFCD00008760
• PubChem SID: 24857842; 162216514
• PubChem CID: 281668

CALCULATED PROPERTIES

• Acid pKa: 10.962448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5859082
• LogD (pH = 7.4): 0.5857917
• Log P: 0.58590966
• Molar Refractivity: 46.301 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Boiling Point: 182 °C/48 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Hydrophobicity(logP): -0.444

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: (CH3CO)2CHCH2CH2CO2CH3

DETAILS

Sigma Aldrich - 296171

Packaging
5 g in glass bottle