sodium (2,4,6,8,10,12,14,16,18-13C9)octadec-9-enoate

• ChemBase ID: 134920
• Molecular Formular: C18H33NaO2
• Molecular Mass: 313.37708354
• Monoisotopic Mass: 313.26801812
• SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C/[13CH]=C/[13CH2]C[13CH2]C[13CH2]C[13CH2]C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C/[13CH]=C/[13CH2]C[13CH2]C[13CH2]C[13CH2]C(=O)[O-].[Na+]
• InChI: InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/i1+1,3+1,5+1,7+1,9+1,11+1,13+1,15+1,17+1
• InChIKey: BCKXLBQYZLBQEK-VRBYNNIESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2,4,6,8,10,12,14,16,18-^1^3C₉)octadec-9-enoate
• IUPAC Traditional name: sodium (2,4,6,8,10,12,14,16,18-^1^3C₉)octadec-9-enoate
• Synonyms: Oleic-2,4,6,8,10,12,14,16,18-13C9 acid sodium salt; Sodium oleate-2,4,6,8,10,12,14,16,18-13C9; 油酸-2,4,6,8,10,12,14,16,18-13C9 钠盐; 油酸钠-2,4,6,8,10,12,14,16,18-13C9

Database IDs

• MDL Number: MFCD09842669
• PubChem SID: 162229196
• PubChem CID: 71308980

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 98.2393 cm^3
• Polarizability: 34.058086 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 232-235 °C
• Mass Shift: M+9

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 291.33 by atom % calculation
• Linear Formula: 13CH3CH2(13CH2CH2)313CH=CH(13CH2CH2)313CH2CO2H

DETAILS

Sigma Aldrich - 662569

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.