(1-13C)dodecanoic acid

• ChemBase ID: 136127
• Molecular Formular: C12H24O2
• Molecular Mass: 201.31041484
• Monoisotopic Mass: 201.18098485
• SMILES: CCCCCCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCCCCCC[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)/i12+1
• InChIKey: POULHZVOKOAJMA-HNHCFKFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93639-08-8
• MDL Number: MFCD00002737
• PubChem SID: 162230398; 24857564
• PubChem CID: 12227349

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.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• 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
• Suitability: S & P tested
• Mol. Weight: mol wt 201.31 by atom % calculation
• Linear Formula: CH3(CH2)1013CO2H

DETAILS

Sigma Aldrich - 660671

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 - 292168

Packaging
1 g in glass bottle
250 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.