(1,2,3,4-13C4)dodecanoic acid

• ChemBase ID: 134794
• Molecular Formular: C12H24O2
• Molecular Mass: 204.28837935
• Monoisotopic Mass: 204.19104936
• SMILES: CCCCCCCC[13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCC[13CH2][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i9+1,10+1,11+1,12+1
• InChIKey: POULHZVOKOAJMA-BMHINFNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)dodecanoic acid
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)dodecanoic acid
• Synonyms: Dodecanoic acid-1,2,3,4-13C4; Lauric acid-1,2,3,4-13C4; 十二烷酸-1,2,3,4-13C4; 月桂酸-1,2,3,4-13C4

Database IDs

• CAS Number: 287111-14-2
• MDL Number: MFCD01075552
• PubChem SID: 162229070
• PubChem CID: 71308915

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8225026
• LogD (pH = 7.4): 2.0633676
• Log P: 4.478308
• Molar Refractivity: 58.6796 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 225 °C/100 mmHg(lit.)
• Mass Shift: M+4

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

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 204.27 by atom % calculation
• Linear Formula: CH3(CH2)7(13CH2)313CO2H

DETAILS

Sigma Aldrich - 586153

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.