5-oxohexanoic acid

• ChemBase ID: 148809
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(=O)CCCC(=O)O
• Canonical SMILES: CC(=O)CCCC(=O)O
• InChI: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: MGTZCLMLSSAXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxohexanoic acid
• IUPAC Traditional name: 5-oxohexanoic acid
• Synonyms: 5-Ketohexanoic acid; 4-Acetylbutyric acid; 5-Oxohexanoic acid; 5-氧代己酸; 4-乙酰丁酸

Database IDs

• CAS Number: 3128-06-1
• EC Number: 221-511-7
• MDL Number: MFCD00004412
• Beilstein Number: 385840
• PubChem SID: 162242983; 24890531
• PubChem CID: 18407

CALCULATED PROPERTIES

• Acid pKa: 4.475483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6866703
• LogD (pH = 7.4): -2.4529889
• Log P: 0.37571123
• Molar Refractivity: 31.6891 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-14°C; 13-14 °C(lit.)
• Boiling Point: 274-275 °C(lit.); 274-275°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.09 g/mL at 25 °C(lit.); 1.100
• Refractive Index: 1.4451; n20/D 1.4451(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CO(CH2)3CO2H

DETAILS

Sigma Aldrich - A13204

Packaging
5, 25 g in glass bottle