sodium (13C)methan(18O2)oate

• ChemBase ID: 134828
• Molecular Formular: CHNaO2
• Molecular Mass: 72.99938684
• Monoisotopic Mass: 72.99927115
• SMILES: [13CH](=[18O])[18O-].[Na+]
• Canonical SMILES: [18O-][13CH]=[18O].[Na+]
• InChI: InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1/i1+1,2+2,3+2
• InChIKey: HLBBKKJFGFRGMU-SORTUTTKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^1^3C)methan(^1^8O₂)oate
• IUPAC Traditional name: sodium (^1^3C)methan(^1^8O₂)oate
• Synonyms: Formic acid-13C,18O2 sodium salt; Sodium formate-13C,18O2; 甲酸-13C,18O2 钠盐; 甲酸钠-13C,18O2

Database IDs

• CAS Number: 95150-17-7
• MDL Number: MFCD01075383
• PubChem SID: 162229104
• PubChem CID: 71308931

CALCULATED PROPERTIES

• Acid pKa: 4.269118
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5255477
• LogD (pH = 7.4): -3.257304
• Log P: -0.27204442
• Molar Refractivity: 18.9903 cm^3
• Polarizability: 3.1383486 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-262 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 95 atom % 18O; 99 atom % 13C
• Mol. Weight: mol wt 72.79 by atom % calculation
• Linear Formula: H13C18O2Na

DETAILS

Sigma Aldrich - 588822

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.