(13,13,14,14,14-2H5)tetradecanoic acid

• ChemBase ID: 135345
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
• InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13,13,14,14,14-^2H₅)tetradecanoic acid
• IUPAC Traditional name: (13,13,14,14,14-^2H₅)tetradecanoic acid
• Synonyms: Tetradecanoic acid-13,13,14,14,14-d5; Myristic acid-13,13,14,14,14-d5; 十四烷酸-13,13,14,14,14-d5; 肉豆蔻酸-13,13,14,14,14-d5

Database IDs

• MDL Number: MFCD03428167
• PubChem SID: 162229619
• PubChem CID: 71309229

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.71164
• LogD (pH = 7.4): 2.9525049
• Log P: 5.3674455
• Molar Refractivity: 67.8816 cm^3
• Polarizability: 27.025951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Boiling Point: 250 °C/100 mmHg(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 233.32 by atom % calculation
• Linear Formula: CD3CD2(CH2)11CO2H

DETAILS

Sigma Aldrich - 614165

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.