sodium (2,4,6,8-13C4)octanoate

• ChemBase ID: 135717
• Molecular Formular: C8H15NaO2
• Molecular Mass: 170.16388935
• Monoisotopic Mass: 170.11039335
• SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C(=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/i1+1,3+1,5+1,7+1
• InChIKey: BYKRNSHANADUFY-VGFFGMLCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2,4,6,8-^1^3C₄)octanoate
• IUPAC Traditional name: sodium (2,4,6,8-^1^3C₄)octanoate
• Synonyms: Octanoic acid-2,4,6,8-13C4 sodium salt; Sodium octanoate-2,4,6,8-13C4; 辛酸-2,4,6,8-13C4 钠; 辛酸钠-2,4,6,8-13C4

Database IDs

• MDL Number: MFCD10566948
• PubChem SID: 162229990
• PubChem CID: 71309391

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
• 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; mol wt 170.14 by atom % calculation
• Linear Formula: 13CH3(CH213CH2)3CO2Na

DETAILS

Sigma Aldrich - 723398

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.

Sigma Aldrich - 657204

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.