ethyl (9Z,12R)-12-hydroxyoctadec-9-enoate

• ChemBase ID: 133197
• Molecular Formular: C20H38O3
• Molecular Mass: 326.51392
• Monoisotopic Mass: 326.28209508
• SMILES: CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC)O
• Canonical SMILES: CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC)O
• InChI: InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
• InChIKey: AZXVZUBIFYQWJK-KWRJMZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (9Z,12R)-12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: ethyl (9Z,12R)-12-hydroxyoctadec-9-enoate
• Synonyms: (R)-12-Hydroxy-cis-9-octadecenoic acid ethyl ester; Ricinoleic acid ethyl ester; Ethyl ricinoleate

Database IDs

• CAS Number: 55066-53-0
• EC Number: 259-462-9
• MDL Number: MFCD00037812
• PubChem SID: 24899350; 162227474
• PubChem CID: 6437405

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8997817
• LogD (pH = 7.4): 5.8997817
• Log P: 5.8997817
• Molar Refractivity: 98.5894 cm^3
• Polarizability: 38.713867 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%

DETAILS

Sigma Aldrich - R2126

包装
Sealed ampule.