3-hydroxydodecanoic acid

• ChemBase ID: 133906
• Molecular Formular: C12H24O3
• Molecular Mass: 216.31716
• Monoisotopic Mass: 216.17254463
• SMILES: CCCCCCCCCC(CC(=O)O)O
• Canonical SMILES: CCCCCCCCCC(CC(=O)O)O
• InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
• InChIKey: MUCMKTPAZLSKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxydodecanoic acid
• IUPAC Traditional name: 3-hydroxydodecanoic acid
• Synonyms: 3-Hydroxydodecanoic acid; DL-β-Hydroxylauric acid

Database IDs

• CAS Number: 53941-38-1
• MDL Number: MFCD00133279
• PubChem SID: 162228183; 24895574
• PubChem CID: 94216

CALCULATED PROPERTIES

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3600633
• LogD (pH = 7.4): 0.5822478
• Log P: 3.247497
• Molar Refractivity: 60.1951 cm^3
• Polarizability: 23.966352 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

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% (GC)