Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester supplier

Name
FARNESYLPYROPHOSPHATE
EINECS
CAS No. 13058-04-3
Article Data22
CAS DataBase
Density 1.233 g/cm³
Solubility
Melting Point
Formula C₁₅H₂₈O₇P₂
Boiling Point 533.829 °C at 760 mmHg
Molecular Weight 382.331
Flash Point 276.65 °C
Transport Information
Appearance
Safety 7-16-36/37-45
Risk Codes 11-23/24/25-39/23/24/25
Molecular Structure
Hazard Symbols F,T
Synonyms Farnesol pyrophosphate;
PSA 142.63000
LogP 5.60360

Synthetic route

: 6874-67-5
(2E,6E)-1-Bromo-3,7,11-trimethyl-dodeca-2,6,10-triene

: 13058-04-3
Farnesyl Pyrophosphate

Conditions

Conditions	Yield
With tris(tetra-n-butylammonium) hydrogen pyrophosphate In acetonitrile for 24h; Ambient temperature; Yield given;

: 82010-11-5
farnesyl alcohol

: 13058-04-3
Farnesyl Pyrophosphate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: PBr3 / pentane / 0.17 h / 0 °C 2: Tris(tetra-n-butylammonium) Hydrogen Pyrophosphate / acetonitrile / 24 h / Ambient temperature View Scheme

Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester Specification

The Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester, with the CAS registry number of 13058-04-3, is also known as Farnesol pyrophosphate. Its molecular formula is C₁₅H₂₈O₇P₂ and molecular weight is 382.3261. What's more, its IUPAC name is Phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate. It is a sesquiterpene that dimerizes to squalene.

Physical properties about the Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 132.91 Å²; (11)Index of Refraction: 1.513; (12)Molar Refractivity: 93.086 cm³; (13)Molar Volume: 309.921 cm³; (14)Surface Tension: 47.319 dyne/cm; (15)Density: 1.234 g/cm³; (16)Flash Point: 276.65 °C; (17)Enthalpy of Vaporization: 88.592 kJ/mol; (18)Boiling Point: 533.829 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C
(2) InChI: InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
(3) InChIKey: VWFJDQUYCIWHTN-YFVJMOTDBY

Product Name

FARNESYLPYROPHOSPHATE

Synthetic route

Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester Specification

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