3-hydroxy(2,2,3,4,4-2H5)tetradecanoic acid

• ChemBase ID: 139042
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: C(CCCCCCCCCC)C(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-hydroxy(2,2,3,4,4-^2H₅)tetradecanoic acid
• IUPAC Traditional name: 3-hydroxy(2,2,3,4,4-^2H₅)tetradecanoic acid
• Synonyms: DL-3-Hydroxytetradecanoic acid-2,2,3,4,4-d5; DL-3-羟基十四烷酸-2,2,3,4,4-d5

Database IDs

• CAS Number: 284487-60-1
• MDL Number: MFCD01075424
• PubChem SID: 24872737; 162233293
• PubChem CID: 16213559

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

Physical Property

• Melting Point: 78-80 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 249.32 by atom % calculation
• Linear Formula: CH3(CH2)9CD2CD(OH)CD2CO2H

DETAILS

Sigma Aldrich - 492310

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.