(1,2-13C2)tetradecanoic acid

• ChemBase ID: 146856
• Molecular Formular: C14H28O2
• Molecular Mass: 230.35622968
• Monoisotopic Mass: 230.21563981
• SMILES: CCCCCCCCCCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCCCCCC[13CH2][13C](=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)/i13+1,14+1
• InChIKey: TUNFSRHWOTWDNC-SBAVNFSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)tetradecanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)tetradecanoic acid
• Synonyms: Tetradecanoic acid-1,2-13C2; Myristic acid-1,2-13C2; 十四烷酸-1,2-13C2; 肉豆蔻酸-1,2-13C2

Database IDs

• CAS Number: 287111-20-0
• MDL Number: MFCD01075557
• PubChem SID: 162241048; 24872611
• PubChem CID: 16213483

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.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• 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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 230.36 by atom % calculation
• Linear Formula: CH3(CH2)1113CH213CO2H

DETAILS

Sigma Aldrich - 490865

Packaging
500 mg in glass bottle
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.