lithium(1+) ion 2-propylpentanoate

• ChemBase ID: 303822
• Molecular Formular: C8H15LiO2
• Molecular Mass: 150.1445
• Monoisotopic Mass: 150.12320927
• SMILES: [Li+].CCCC(CCC)C(=O)[O-]
• Canonical SMILES: CCCC(C(=O)[O-])CCC.[Li+]
• InChI: InChI=1S/C8H16O2.Li/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: CWFAFDCTBAYTFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-propylpentanoate
• IUPAC Traditional name: lithium(1+) ion valproate
• Synonyms: 2,2-Di-n-propylacetic acid lithium salt; Lithium 2,2-di-n-propylacetate; 2,2-正丙基乙酸锂

Database IDs

• MDL Number: MFCD04113112

CALCULATED PROPERTIES

• Acid pKa: 5.1443896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2844827
• LogD (pH = 7.4): 0.5629592
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%