methyl 3-hydroxyhexadecanoate

• ChemBase ID: 153341
• Molecular Formular: C17H34O3
• Molecular Mass: 286.45006
• Monoisotopic Mass: 286.25079495
• SMILES: CCCCCCCCCCCCCC(CC(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCCC(CC(=O)OC)O
• InChI: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
• InChIKey: YBTWUESFQWFDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxyhexadecanoate
• IUPAC Traditional name: methyl 3-hydroxyhexadecanoate
• Synonyms: 3-OH PAME; Methyl (±)-3-hydroxyhexadecanoate; DL-β-Hydroxypalmitic acid methyl ester

Database IDs

• CAS Number: 127593-22-0
• MDL Number: MFCD00171639
• PubChem SID: 162247480; 24895520
• PubChem CID: 103553

CALCULATED PROPERTIES

• Acid pKa: 15.000128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1716657
• LogD (pH = 7.4): 5.1716657
• Log P: 5.1716657
• Molar Refractivity: 83.3682 cm^3
• Polarizability: 33.423153 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 15
• 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%
• Empirical Formula (Hill Notation): C17H34O3