3-hydroxytetradecanoic acid

• ChemBase ID: 133118
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: CCCCCCCCCCCC(CC(=O)O)O
• Canonical SMILES: CCCCCCCCCCCC(CC(=O)O)O
• InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)
• InChIKey: ATRNZOYKSNPPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxytetradecanoic acid
• IUPAC Traditional name: 3-hydroxy-myristic acid
• Synonyms: 3-Hydroxytetradecanoic acid; DL-β-Hydroxymyristic acid

Database IDs

• CAS Number: 3422-31-9
• MDL Number: MFCD00059633
• PubChem SID: 24895625; 162227395
• PubChem CID: 16064

CALCULATED PROPERTIES

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2492006
• LogD (pH = 7.4): 1.4713851
• Log P: 4.1366343
• Molar Refractivity: 69.3971 cm^3
• Polarizability: 27.644499 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• 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: ≥98%