lithium(1+) ion (1,2-13C2)acetate

• ChemBase ID: 136045
• Molecular Formular: C2H3LiO2
• Molecular Mass: 67.97032968
• Monoisotopic Mass: 68.03601856
• SMILES: [Li+].[13CH3][13C](=O)[O-]
• Canonical SMILES: [O-][13C](=O)[13CH3].[Li+]
• InChI: InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1,2+1
• InChIKey: XIXADJRWDQXREU-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (1,2-^1^3C₂)acetate
• IUPAC Traditional name: lithium(1+) ion (1,2-^1^3C₂)acetate
• Synonyms: Acetic acid-13C2 lithium salt; Lithium acetate-13C2; 乙酸-13C2 锂盐; 乙酸锂-13C2

Database IDs

• MDL Number: MFCD08702832
• PubChem SID: 162230316
• PubChem CID: 71309561

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 67.95 by atom % calculation
• Linear Formula: 13CH313CO2Li

DETAILS

Sigma Aldrich - 603996

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.