9,10,16-trihydroxyhexadecanoic acid

• ChemBase ID: 108706
• Molecular Formular: C16H32O5
• Molecular Mass: 304.42228
• Monoisotopic Mass: 304.22497412
• SMILES: OCCCCCCC(O)C(O)CCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCC(C(CCCCCCCC(=O)O)O)O
• InChI: InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
• InChIKey: MEHUJCGAYMDLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,16-trihydroxyhexadecanoic acid
• IUPAC Traditional name: aleuritic acid
• Synonyms: ALEURITIC ACID; DL-erythro-9,10,16-Trihydroxyhexadecanoic acid; DL-erythro-9,10,16-Trihydroxypalmitic acid; (±)-erythro-Aleuritic acid; (±)-9,10,16-三羟基棕榈酸

Database IDs

• CAS Number: 533-87-9
• EC Number: 208-578-8
• MDL Number: MFCD00135596
• Beilstein Number: 1727724
• Merck Index: 14231
• PubChem SID: 162094497
• PubChem CID: 10790

CALCULATED PROPERTIES

• Acid pKa: 4.6153255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4213526
• LogD (pH = 7.4): -0.3552332
• Log P: 2.358282
• Molar Refractivity: 82.0433 cm^3
• Polarizability: 32.598763 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C; 97-101°C

Safety Information

• RTECS: ML9850000
• TSCA Listed: 是

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05208395

MP Biomedicals Rare Chemical collection