(14,14,14-2H3)tetradecanoic acid

• ChemBase ID: 135036
• 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: (14,14,14-^2H₃)tetradecanoic acid
• IUPAC Traditional name: myristic acid(d3)
• Synonyms: Myristic acid-14,14,14-d3; Tetradecanoic-14,14,14-d3 acid; 肉豆蔻酸-14,14,14-d3; 十四烷酸-14,14,14-d3

Database IDs

• CAS Number: 62217-71-4
• MDL Number: MFCD00144819
• PubChem SID: 24881253; 162229311
• PubChem CID: 16217411

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+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 231.38 by atom % calculation
• Linear Formula: CD3(CH2)12CO2H

DETAILS

Sigma Aldrich - 589756

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.