4-oxoheptanedioic acid

• ChemBase ID: 145774
• Molecular Formular: C7H10O5
• Molecular Mass: 174.1513
• Monoisotopic Mass: 174.05282342
• SMILES: C(CC(=O)O)C(=O)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
• InChIKey: UDDSEESQRGPVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoheptanedioic acid
• IUPAC Traditional name: 4-oxoheptanedioic acid
• Synonyms: 4-Ketopimelic acid; 4-Oxopimelic acid; 4-Oxoheptanedioic acid; 4-oxoheptanedioic acid; 4-Oxopimelic acid; 4-酮庚乙酸; 4-酮庚二酸; 4-酮庚二酸

Database IDs

• CAS Number: 502-50-1
• EC Number: 207-941-8
• MDL Number: MFCD00002798
• Beilstein Number: 1708385
• PubChem SID: 24896231; 162239976
• PubChem CID: 95084

CALCULATED PROPERTIES

• Acid pKa: 3.676072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1747084
• LogD (pH = 7.4): -6.470417
• Log P: -0.2439947
• Molar Refractivity: 37.9814 cm^3
• Polarizability: 14.957752 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 142-144 °C(lit.); 142-145 °C
• Hydrophobicity(logP): -0.471

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: ≥97.0% (T); 95%; 98%
• Grade: purum
• Linear Formula: HO2CCH2CH2COCH2CH2CO2H

DETAILS

Sigma Aldrich - K3506

Packaging
5, 25 g in glass bottle