5-oxononanedioic acid

• ChemBase ID: 151069
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: C(CC(=O)CCCC(=O)O)CC(=O)O
• Canonical SMILES: O=C(CCCC(=O)O)CCCC(=O)O
• InChI: InChI=1S/C9H14O5/c10-7(3-1-5-8(11)12)4-2-6-9(13)14/h1-6H2,(H,11,12)(H,13,14)
• InChIKey: GTCHZEFRDKAINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxononanedioic acid
• IUPAC Traditional name: 5-oxononanedioic acid
• Synonyms: 5-Oxoazelaic acid; 5-氧代壬二酸

Database IDs

• CAS Number: 57822-06-7
• MDL Number: MFCD00075542
• PubChem SID: 24863040; 162245228
• PubChem CID: 269945

CALCULATED PROPERTIES

• Acid pKa: 3.828764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.939422
• LogD (pH = 7.4): -5.3294964
• Log P: 0.6451426
• Molar Refractivity: 47.1834 cm^3
• Polarizability: 18.570433 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: HO2C(CH2)3CO(CH2)3CO2H

DETAILS

Sigma Aldrich - 369764

Packaging
100 mg in glass bottle