15-hydroxypentadecanoic acid

• ChemBase ID: 77473
• Molecular Formular: C15H30O3
• Molecular Mass: 258.3969
• Monoisotopic Mass: 258.21949482
• SMILES: OCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)
• InChIKey: BZUNJUAMQZRJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroxypentadecanoic acid
• IUPAC Traditional name: 15-hydroxypentadecanoic acid
• Synonyms: 15-Hydroxypentadecanoic acid; 15-Hydroxypentadecanoic acid; 15-羟基十五酸; 15-羟基十酸

Database IDs

• CAS Number: 4617-33-8
• EC Number: 225-026-1
• MDL Number: MFCD00039535
• Beilstein Number: 1240100
• PubChem SID: 24864154; 24895521; 162042345
• PubChem CID: 78360

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.71953
• LogD (pH = 7.4): 1.960395
• Log P: 4.3753357
• Molar Refractivity: 74.4113 cm^3
• Polarizability: 29.4849 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 84-89°C; 85-89 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (capillary GC); 97%; 99+%
• Linear Formula: HO(CH2)14CO2H

DETAILS

Sigma Aldrich - 392979

Packaging
1, 5 g in glass bottle