(1-13C)undecanoic acid

• ChemBase ID: 135384
• Molecular Formular: C11H22O2
• Molecular Mass: 187.28383484
• Monoisotopic Mass: 187.16533478
• SMILES: CCCCCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCCCCC[13C](=O)O
• InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/i11+1
• InChIKey: ZDPHROOEEOARMN-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)undecanoic acid
• IUPAC Traditional name: (1-^1^3C)undecanoic acid
• Synonyms: Undecanoic acid-1-13C; 十一烷酸-1-13C

Database IDs

• MDL Number: MFCD04118182
• PubChem SID: 162229658
• PubChem CID: 71309257

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.377934
• LogD (pH = 7.4): 1.6187989
• Log P: 4.0337396
• Molar Refractivity: 54.0786 cm^3
• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 187.29 by atom % calculation
• Linear Formula: CH3(CH2)913CO2H

DETAILS

Sigma Aldrich - 605611

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.