(1,2,3,4,5,6,7,8,9,10,11,12,13,14-13C14)tetradecanoic acid

• ChemBase ID: 134705
• Molecular Formular: C14H28O2
• Molecular Mass: 242.26808773
• Monoisotopic Mass: 242.25589787
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][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)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
• InChIKey: TUNFSRHWOTWDNC-FIJHWJEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14-^1^3C₁₄)tetradecanoic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14-^1^3C₁₄)tetradecanoic acid
• Synonyms: Myristic acid-ul-13C; Tetradecanoic acid-13C14; Myristic acid-13C14; Tetradecanoic acid-14-13C; Myristic acid-14-13C; 十四烷酸-13C14; 肉豆蔻酸-ul-13C; 肉豆蔻酸-13C14; 十四烷酸-14-13C; 肉豆蔻酸-14-13C

Database IDs

• CAS Number: 62217-70-3
• MDL Number: MFCD01075546
• PubChem SID: 162228981
• PubChem CID: 71308873

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+14

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: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 229.38 by atom % calculation; mol wt 242.15 by atom % calculation
• Linear Formula: 13CH3(13CH2)1213CO2H; 13CH3(CH2)12CO2H

DETAILS

Sigma Aldrich - 589748

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.

Sigma Aldrich - 605689

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.