12-hydroxyoctadec-9-enoic acid

• ChemBase ID: 105605
• Molecular Formular: C18H34O3
• Molecular Mass: 298.46076
• Monoisotopic Mass: 298.25079495
• SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)
• InChIKey: WBHHMMIMDMUBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxyoctadec-9-enoic acid
• IUPAC Traditional name: 12-hydroxy-9-octadecenoic acid
• Synonyms: [R]-12-Hydroxy-cis-9-octadecanoic acid; 12-Hydroxyoleic acid; RICINOLEIC ACID

Database IDs

• CAS Number: 141-22-0
• EC Number: 205-470-2
• PubChem SID: 162092560
• PubChem CID: 5282943

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• Molar Refractivity: 89.0717 cm^3
• Polarizability: 34.769547 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.94 g/ml

Safety Information

• Storage Condition: 0°C
• RTECS: VJ3150000

Product Information

• Purity: ~99%; 98%

DETAILS

MP Biomedicals - 02191514

Purity: ~99%
1 ml = approx. 0.94 g

MP Biomedicals - 05220689

MP Biomedicals Rare Chemical collection