methyl 12-hydroxyoctadecanoate

• ChemBase ID: 104871
• Molecular Formular: C19H38O3
• Molecular Mass: 314.50322
• Monoisotopic Mass: 314.28209508
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)OC)O
• InChI: InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
• InChIKey: RVWOWEQKPMPWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-hydroxyoctadecanoate
• IUPAC Traditional name: methyl 12-hydroxyoctadecanoate
• Synonyms: Methyl 12-hydroxystearate; DL-12-HYDROXYSTEARIC ACID METHYL ESTER; METHYL 12-HYDROXYSTEARATE; 12-Hydroxystearic acid methyl ester; Methyl 12-hydroxyoctadecanoate; Methyl 12-hydroxystearate

Database IDs

• CAS Number: 2420-35-1; 82008-61-5; 141-23-1
• EC Number: 205-471-8
• MDL Number: MFCD00046706
• PubChem SID: 24895779; 162092013
• PubChem CID: 8840

CALCULATED PROPERTIES

• Acid pKa: 18.484173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.904896
• LogD (pH = 7.4): 5.904896
• Log P: 5.904896
• Molar Refractivity: 92.7242 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

• Storage Condition: 0°C, Store Under Nitrogen
• RTECS: WI4200000
• 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% (GC); 99%

DETAILS

MP Biomedicals - 05205512

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157503

Purity: 99%
Crystalline