dilithium(1+) ion 3-methylbut-3-en-1-yl phosphate

• ChemBase ID: 154651
• Molecular Formular: C5H9Li2O4P
• Molecular Mass: 177.978321
• Monoisotopic Mass: 178.0558545
• SMILES: [Li+].[Li+].CC(=C)CCOP(=O)([O-])[O-]
• Canonical SMILES: CC(=C)CCOP(=O)([O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C5H11O4P.2Li/c1-5(2)3-4-9-10(6,7)8;;/h1,3-4H2,2H3,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: ACAZFVVXIFTWMF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion 3-methylbut-3-en-1-yl phosphate
• IUPAC Traditional name: dilithium(1+) ion 3-methylbut-3-en-1-yl phosphate
• Synonyms: Dilithium isopentenylphosphate; Phosphoric acid mono-(3-methyl-3-butenyl ester) dilithium salt; Isopentenyl phosphate dilithium salt

Database IDs

• CAS Number: 18687-42-8
• MDL Number: MFCD17215949
• Beilstein Number: 4339123
• PubChem SID: 162248789
• PubChem CID: 71311925

CALCULATED PROPERTIES

• Acid pKa: 1.7203681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.762494
• LogD (pH = 7.4): -2.4895933
• Log P: 0.6211292
• Molar Refractivity: 35.0905 cm^3
• Polarizability: 14.489419 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (TLC)
• Impurities: ≤10.0% water
• Empirical Formula (Hill Notation): C5H9Li2O4P

DETAILS

Sigma Aldrich - 18629

Biochem/physiol Actions
Isopentenyl monophosphate is phosphorylated into isopentenyl pyrophosphate at very low rates.1