16-hydroxyhexadecanoic acid

• ChemBase ID: 104861
• Molecular Formular: C16H32O3
• Molecular Mass: 272.42348
• Monoisotopic Mass: 272.23514488
• SMILES: OCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
• InChIKey: UGAGPNKCDRTDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-hydroxyhexadecanoic acid
• IUPAC Traditional name: 16-hydroxyhexadecanoic acid
• Synonyms: 16-Hydroxyhexadecanoic acid; Juniperic acid; 16-HYDROXYHEXADECANOIC ACID; 16-Hydroxypalmitic acid; 16-羟基棕榈酸; 杜松酸; 16-羟基十六酸

Database IDs

• CAS Number: 506-13-8
• EC Number: 208-028-7
• MDL Number: MFCD00002750
• Beilstein Number: 1783998
• PubChem SID: 24850642; 24879313; 162092191
• PubChem CID: 10466

CALCULATED PROPERTIES

• Rotatable Bonds: 15
• Lipinski's Rule of Five: true
• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1640987
• LogD (pH = 7.4): 2.4049635
• Log P: 4.8199043
• Molar Refractivity: 79.0123 cm^3
• Polarizability: 31.326 Å^3
• Polar Surface Area: 57.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 94-98 °C; 94-98 °C(lit.); 98-100°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: purum
• Linear Formula: HO(CH2)15CO2H

DETAILS

MP Biomedicals - 02157448

Crystalline

Sigma Aldrich - 177490

Packaging
1, 5 g in glass bottle