lithium(1+) ion 3-oxobutanoate

• ChemBase ID: 106120
• Molecular Formular: C4H5LiO3
• Molecular Mass: 108.0217
• Monoisotopic Mass: 108.03987357
• SMILES: [Li+].CC(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)C.[Li+]
• InChI: InChI=1S/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: UTLRZTUJSMCBHB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-oxobutanoate
• IUPAC Traditional name: lithium(1+) ion acetoacetate; LithoTab acetoacetate
• Synonyms: Lithium acetoacetate; ACETOACETIC ACID LITHIUM SALT; Acetoacetic acid lithium salt; 乙酰醋酸 锂盐; 乙酰乙酸锂

Database IDs

• CAS Number: 3483-11-2
• MDL Number: MFCD00013060
• Beilstein Number: 5774841
• PubChem SID: 24891342; 162093126; 24845042
• PubChem CID: 2724246

CALCULATED PROPERTIES

• Acid pKa: 4.024917
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.487066
• LogD (pH = 7.4): -3.1460958
• Log P: -0.0014917457
• Molar Refractivity: 33.376 cm^3
• Polarizability: 8.698996 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.05 g/mL, clear, colorless

Safety Information

• Storage Condition: 0°C
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (CH); ≥90% (enzymatic)
• Impurities: ≤5% water
• Linear Formula: CH3COCH2COOLi

DETAILS

Sigma Aldrich - A8509

包装
1, 5 g in poly bottle
250 mg in poly bottle
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A8509.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.