ethyl 12-hydroxyoctadecanoate

• ChemBase ID: 106724
• Molecular Formular: C20H40O3
• Molecular Mass: 328.5298
• Monoisotopic Mass: 328.29774514
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)OCC)O
• InChI: InChI=1S/C20H40O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h19,21H,3-18H2,1-2H3
• InChIKey: FAUQJFRSOKONGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-hydroxyoctadecanoate
• IUPAC Traditional name: ethyl 12-hydroxyoctadecanoate
• Synonyms: ETHYL 12-HYDROXYSTEARATE; 12-Hydroxystearic acid ethyl ester; Ethyl 12-hydroxyoctadecanoate; Ethyl 12-hydroxystearate

Database IDs

• CAS Number: 82807-36-1
• MDL Number: MFCD00046708
• PubChem SID: 162087701; 24895772
• PubChem CID: 3457651

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.2617035
• Log P: 6.2617035
• Molar Refractivity: 97.4728 cm^3
• Polarizability: 38.9528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 18.484173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2617035

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 05201190

MP Biomedicals Rare Chemical collection