sodium (2,4,6,8,10,12,14,16-13C8)hexadecanoate

• ChemBase ID: 134556
• Molecular Formular: C16H31NaO2
• Molecular Mass: 286.3471487
• Monoisotopic Mass: 286.24901322
• SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C[13CH2]C(=O)[O-].[Na+]
• InChI: InChI=1S/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1/i1+1,3+1,5+1,7+1,9+1,11+1,13+1,15+1
• InChIKey: GGXKEBACDBNFAF-CZRUWCNSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2,4,6,8,10,12,14,16-^1^3C₈)hexadecanoate
• IUPAC Traditional name: sodium (2,4,6,8,10,12,14,16-^1^3C₈)hexadecanoate
• Synonyms: Hexadecanoic acid-2,4,6,8,10,12,14,16-13C8 sodium salt; Palmitic acid-2,4,6,8,10,12,14,16-13C8 sodium salt; Sodium hexadecanoate-2,4,6,8,10,12,14,16-13C8; Sodium palmitate-2,4,6,8,10,12,14,16-13C8; 十六烷酸-2,4,6,8,10,12,14,16-13C8 钠盐; 十六烷酸钠-2,4,6,8,10,12,14,16-13C8; 棕榈酸-2,4,6,8,10,12,14,16-13C8 钠盐; 棕榈酸钠-2,4,6,8,10,12,14,16-13C8

Database IDs

• CAS Number: 1173021-50-5
• MDL Number: MFCD08702794
• PubChem SID: 162228832
• PubChem CID: 71308813

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 87.9207 cm^3
• Polarizability: 30.60571 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 286.29 by atom % calculation
• Linear Formula: 13CH3(CH213CH2)7CO2Na

DETAILS

Sigma Aldrich - 577006

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.