2-oxooctanoic acid

• ChemBase ID: 110191
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCCCCCC(=O)C(=O)O
• Canonical SMILES: CCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxooctanoic acid
• IUPAC Traditional name: 2-keto-n-caprylic acid
• Synonyms: α-Ketooctanoic acid; 2-Oxocaprylic acid; 2-Oxooctanoic acid; α-KETOCAPRYLIC ACID; α-酮辛酸; 2-羰基辛酸; 2-氧代辛酸

Database IDs

• CAS Number: 328-51-8
• EC Number: 206-331-9
• MDL Number: MFCD00042721
• Beilstein Number: 1757862
• PubChem SID: 162095932; 24886897
• PubChem CID: 67600

CALCULATED PROPERTIES

• Acid pKa: 3.7389877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78353435
• LogD (pH = 7.4): -0.7446639
• Log P: 2.5446844
• Molar Refractivity: 41.0206 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: 33-36 °C
• Boiling Point: 82 °C/0.05 mmHg

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T)
• Linear Formula: CH3(CH2)5COCOOH

DETAILS

MP Biomedicals - 05214069

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 75940

Packaging
1 g in glass bottle