(5-13C)pentanoic acid

• ChemBase ID: 135232
• Molecular Formular: C5H10O2
• Molecular Mass: 103.12435484
• Monoisotopic Mass: 103.0714344
• SMILES: [13CH3]CCCC(=O)O
• Canonical SMILES: [13CH3]CCCC(=O)O
• InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i1+1
• InChIKey: NQPDZGIKBAWPEJ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-^1^3C)pentanoic acid
• IUPAC Traditional name: (5-^1^3C)pentanoic acid
• Synonyms: Pentanoic acid-5-13C; Valeric acid-5-13C; 戊酸-5-13C; 正戊酸-5-13C

Database IDs

• MDL Number: MFCD00190344
• PubChem SID: 162229507
• PubChem CID: 12249105

CALCULATED PROPERTIES

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 26.4726 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20--18 °C(lit.)
• Boiling Point: 185 °C(lit.)
• Density: 0.948 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 103.12 by atom % calculation
• Linear Formula: 13CH3(CH2)3CO2H

DETAILS

Sigma Aldrich - 605662

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.