methyl 2-hydroxyoctadecanoate

• ChemBase ID: 132628
• Molecular Formular: C19H38O3
• Molecular Mass: 314.50322
• Monoisotopic Mass: 314.28209508
• SMILES: CCCCCCCCCCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18,20H,3-17H2,1-2H3
• InChIKey: OUFCLLRNNJZLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxyoctadecanoate
• IUPAC Traditional name: methyl 2-hydroxyoctadecanoate
• Synonyms: DL-α-Hydroxystearic acid methyl ester; Methyl 2-hydroxyoctadecanoate; Methyl (±)-2-hydroxystearate

Database IDs

• CAS Number: 2420-35-1
• MDL Number: MFCD00083378
• PubChem SID: 24895791; 162226905
• PubChem CID: 536367

CALCULATED PROPERTIES

• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4205484
• LogD (pH = 7.4): 6.420546
• Log P: 6.4205484
• Molar Refractivity: 92.5469 cm^3
• Polarizability: 37.109238 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: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)