sodium (1-13C)octanoate

• ChemBase ID: 149554
• Molecular Formular: C8H15NaO2
• Molecular Mass: 167.18592484
• Monoisotopic Mass: 167.10032884
• SMILES: CCCCCCC[13C](=O)[O-].[Na+]
• Canonical SMILES: CCCCCCC[13C](=O)[O-].[Na+]
• InChI: InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1/i8+1
• InChIKey: BYKRNSHANADUFY-IYWRZBIASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-^1^3C)octanoate
• IUPAC Traditional name: sodium (1-^1^3C)octanoate
• Synonyms: Octanoic acid-1-13C sodium salt; Sodium octanoate-1-13C; 辛酸-1-13C 钠盐; 辛酸钠-1-13C

Database IDs

• CAS Number: 201612-61-5
• MDL Number: MFCD00084072
• PubChem SID: 24872558; 162243719
• PubChem CID: 23696284

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 51.1127 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 167.19 by atom % calculation
• Linear Formula: CH3(CH2)613CO2Na

DETAILS

Sigma Aldrich - 490415

Packaging
1 g 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.