trilithium(1+) ion 3-methylbut-3-en-1-yl (phosphonatooxy)phosphonate

• ChemBase ID: 154652
• Molecular Formular: C5H9Li3O7P2
• Molecular Mass: 263.891282
• Monoisotopic Mass: 264.03036454
• SMILES: [Li+].[Li+].[Li+].CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: CC(=C)CCOP(=O)(OP(=O)([O-])[O-])[O-].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C5H12O7P2.3Li/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);;;/q;3*+1/p-3
• InChIKey: ZJGSIAARCDPUSN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion 3-methylbut-3-en-1-yl (phosphonatooxy)phosphonate
• IUPAC Traditional name: trilithium(1+) ion 3-methylbut-3-en-1-yl phosphonatooxyphosphonate
• Synonyms: 3-Methyl-3-butenyl pyrophosphate trilithium salt; Isopentenyl pyrophosphate trilithium salt

Database IDs

• CAS Number: 18687-43-9
• MDL Number: MFCD17215950
• PubChem SID: 162248790
• PubChem CID: 71311926

CALCULATED PROPERTIES

• Acid pKa: 1.7784543
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.1982236
• LogD (pH = 7.4): -4.834457
• Log P: 0.19933072
• Molar Refractivity: 44.8417 cm^3
• Polarizability: 19.12342 Å^3
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 6
• 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% water
• Empirical Formula (Hill Notation): C5H9Li3O7P2

DETAILS

Sigma Aldrich - 00297

Biochem/physiol Actions
Intermediate in terpene biosynthesis