2-hydroxyoctanoic acid

• ChemBase ID: 109324
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCCCCCC(O)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyoctanoic acid
• IUPAC Traditional name: hydroxyoctanoate
• Synonyms: α-HYDROXYCAPRYLIC ACID; (±)-2-Hydroxycaprylic acid; (±)-2-Hydroxyoctanoic acid; 2-Hydroxycaprylic acid; 2-Hydroxyoctanoic acid; 2-羟基辛酸

Database IDs

• CAS Number: 617-73-2
• EC Number: 210-524-3
• MDL Number: MFCD00014410
• Beilstein Number: 1760638
• PubChem SID: 24895793; 162094772
• PubChem CID: 94180

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0415888
• Log P: 1.8289676
• Molar Refractivity: 41.7678 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.422499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7181065

PROPERTIES

Physical Property

• Melting Point: 66-70 °C; 66-71°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 98+%
• Grade: purum
• Linear Formula: CH3(CH2)5CH(OH)COOH

DETAILS

MP Biomedicals - 05210625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H7396

Biochem/physiol Actions
(±)-2-Hydroxyoctanoic acid inhibits purified medium-chain acyl-CoA synthetase from bovine liver mitochondria (Ki, 500 uM) with hexanoic acid as a substrate 1.

Sigma Aldrich - 56060

Biochem/physiol Actions
(±)-2-Hydroxyoctanoic acid inhibits purified medium-chain acyl-CoA synthetase from bovine liver mitochondria (Ki, 500 uM) with hexanoic acid as a substrate 1.