3-oxohexanedioic acid

• ChemBase ID: 131074
• Molecular Formular: C6H8O5
• Molecular Mass: 160.12472
• Monoisotopic Mass: 160.03717336
• SMILES: C(CC(=O)O)C(=O)CC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)CC(=O)O
• InChI: InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
• InChIKey: RTGHRDFWYQHVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxohexanedioic acid
• IUPAC Traditional name: 3-oxoadipic acid
• Synonyms: 3-Oxohexanedioic acid; β-Ketoadipic acid; β-Ketoadipic acid; 3-Oxoadipic acid; β-酮己二酸; 3-氧代己二酸

Database IDs

• CAS Number: 689-31-6
• MDL Number: MFCD00010003
• PubChem SID: 162225352
• PubChem CID: 93

CALCULATED PROPERTIES

• Acid pKa: 3.4748504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4757173
• LogD (pH = 7.4): -6.6073294
• Log P: -0.17662899
• Molar Refractivity: 33.4322 cm^3
• Polarizability: 13.163042 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HO2CCH2CH2COCH2CO2H