2-hydroxyoctadecanoic acid

• ChemBase ID: 109474
• Molecular Formular: C18H36O3
• Molecular Mass: 300.47664
• Monoisotopic Mass: 300.26644501
• SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(C(=O)O)O
• InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
• InChIKey: KIHBGTRZFAVZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyoctadecanoic acid
• IUPAC Traditional name: α-hydroxystearic acid
• Synonyms: α-HYDROXYSTEARIC ACID; 2-Hydroxyoctadecanoic acid; DL-α-Hydroxystearic acid

Database IDs

• CAS Number: 629-22-1
• MDL Number: MFCD00046526
• PubChem SID: 162088926; 24895861
• PubChem CID: 69417

CALCULATED PROPERTIES

• Acid pKa: 4.2555575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.008401
• LogD (pH = 7.4): 3.2797577
• Log P: 6.2746544
• Molar Refractivity: 87.7778 cm^3
• Polarizability: 35.0099 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 16
• 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: ≥99%

DETAILS

MP Biomedicals - 05211183

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H9631

包装
Sealed ampule.