7-oxooctanoic acid

• ChemBase ID: 140069
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(=O)CCCCCC(=O)O
• Canonical SMILES: CC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: OSAHCBHKCKPJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxooctanoic acid
• IUPAC Traditional name: 7-keto-n-caprylic acid
• Synonyms: 7-Oxooctanoic acid; 7-氧代辛酸

Database IDs

• CAS Number: 14112-98-2
• EC Number: 237-967-5
• MDL Number: MFCD00075271
• PubChem SID: 24861182; 162234313
• PubChem CID: 26464

CALCULATED PROPERTIES

• Acid pKa: 4.685889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3895846
• LogD (pH = 7.4): -1.3882776
• Log P: 1.2648486
• Molar Refractivity: 40.8911 cm^3
• Polarizability: 16.087702 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.)
• Boiling Point: 160-162 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

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: 98%
• Linear Formula: CH3CO(CH2)5CO2H

DETAILS

Sigma Aldrich - 343625

Packaging
1 g in glass bottle