diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate

• ChemBase ID: 153108
• Molecular Formular: C10H25N2O4P
• Molecular Mass: 268.290261
• Monoisotopic Mass: 268.15519392
• SMILES: CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C.[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\COP(=O)([O-])[O-])/CCC=C(C)C.[NH4+].[NH4+]
• InChI: InChI=1S/C10H19O4P.2H3N/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13;;/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13);2*1H3
• InChIKey: AWWVKXBTDOVFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate
• IUPAC Traditional name: diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate
• Synonyms: trans-3,7-Dimethyl-2,6-octadienyl monophosphate ammonium salt; Geranyl monophosphate ammonium salt solution

Database IDs

• MDL Number: MFCD02259189
• PubChem SID: 162247248
• PubChem CID: 71311587

CALCULATED PROPERTIES

• Acid pKa: 1.7853975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0012336215
• LogD (pH = 7.4): -0.6781877
• Log P: 2.3788173
• Molar Refractivity: 59.8116 cm^3
• Polarizability: 23.342258 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: methanol:ammonia solution
• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C10H19O4P · 2NH3

DETAILS

Sigma Aldrich - G2293

Application
Isoprenoid building block
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)