sodium (1,2,3,4-13C4)octanoate

• ChemBase ID: 136520
• Molecular Formular: C8H15NaO2
• Molecular Mass: 170.16388935
• Monoisotopic Mass: 170.11039335
• SMILES: CCCC[13CH2][13CH2][13CH2][13C](=O)[O-].[Na+]
• Canonical SMILES: CCCC[13CH2][13CH2][13CH2][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/i5+1,6+1,7+1,8+1
• InChIKey: BYKRNSHANADUFY-QEGQBPMOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2,3,4-^1^3C₄)octanoate
• IUPAC Traditional name: sodium (1,2,3,4-^1^3C₄)octanoate
• Synonyms: Octanoic acid-1,2,3,4-13C4 sodium salt; Sodium octanoate-1,2,3,4-13C4

Database IDs

• MDL Number: MFCD19105622
• PubChem SID: 162230790
• PubChem CID: 71309882

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+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 170.12 by atom % calculation
• Linear Formula: CH3(CH2)3(13CH2)313CO2Na

DETAILS

Sigma Aldrich - 723371

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.