(5,6,7,8-13C4)octanoic acid

• ChemBase ID: 135228
• Molecular Formular: C8H16O2
• Molecular Mass: 148.18205935
• Monoisotopic Mass: 148.1284491
• SMILES: [13CH3][13CH2][13CH2][13CH2]CCCC(=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2]CCCC(=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1+1,2+1,3+1,4+1
• InChIKey: WWZKQHOCKIZLMA-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7,8-^1^3C₄)octanoic acid
• IUPAC Traditional name: (5,6,7,8-^1^3C₄)octanoic acid
• Synonyms: Caprylic acid-5,6,7,8-13C4; Octanoic acid-5,6,7,8-13C4; 羊脂酸-5,6,7,8-13C4; 辛酸-5,6,7,8-13C4

Database IDs

• MDL Number: MFCD01075545
• PubChem SID: 162229503
• PubChem CID: 71309162

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 40.2756 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 237 °C(lit.)
• Density: 0.935 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 148.16 by atom % calculation
• Linear Formula: 13CH3(13CH2)3(CH2)3CO2H

DETAILS

Sigma Aldrich - 605670

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.