Hexyl dihydrogen phosphate

Base Information

• Chemical Name: Hexyl dihydrogen phosphate
• CAS No.: 3900-04-7
• Molecular Formula: C6H15 O4 P
• Molecular Weight: 182.156
• Hs Code.: 2919900090
• European Community (EC) Number: 269-616-7,270-935-9,271-123-7,223-451-7
• UNII: ERF756S554
• DSSTox Substance ID: DTXSID50863288
• Nikkaji Number: J192.706J
• Wikidata: Q27277322
• Mol file: 3900-04-7.mol

Synonyms:Hexyl dihydrogen phosphate;Monohexyl phosphate;HEXYL PHOSPHATE;3900-04-7;Phosphoric acid, hexyl ester;Phosphoric acid, monohexyl ester;Hexyl alcohol, phosphated;68511-03-5;Monohexyl dihydrogen phosphate;Phosphoric acid,monohexyl ester;ERF756S554;EINECS 269-616-7;EINECS 270-935-9;EINECS 271-123-7;EC 269-616-7;EC 270-935-9;68307-94-8;68515-98-0;n-hexyl phosphate;hexylphosphoric acid;(hexyloxy)phosphonic acid;n-hexyl dihydrogen phosphate;SCHEMBL29136;UNII-ERF756S554;HSDB 2608;DTXSID50863288;MONOHEXYL PHOSPHATE [HSDB];C6-H14-O.x-H3-O4-P;EINECS 223-451-7;MFCD00072401;SY299102;Q27277322

Chemical Property of Hexyl dihydrogen phosphate

Chemical Property:

• Vapor Pressure: 0.00028mmHg at 25°C
• Boiling Point: 299.6°Cat760mmHg
• PKA: 1.97±0.10(Predicted)
• Flash Point: 135°C
• PSA: 76.57000
• Density: 1.189g/cm³
• LogP: 1.67600
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 182.07079595
• Heavy Atom Count: 11
• Complexity: 131

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: UVCB,Other Classes -> Organophosphates,Other
• Canonical SMILES: CCCCCCOP(=O)(O)O

Technology Process of Hexyl dihydrogen phosphate

There total 8 articles about Hexyl dihydrogen phosphate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

dibenzyl hexyl phosphate (1068146-41-7) → hexylphosphoric acid (3900-04-7)

Guidance literature:

With 10% Pd on charcoal; hydrogen; In methanol; at 20 ℃; for 0.5h; under 760.051 Torr;

DOI:10.1021/ol8014418

Reference yield: 86.0%

hexan-1-ol (111-27-3) → hexylphosphoric acid (3900-04-7) + dihexylphosphoric acid (3900-13-8) + trihexyl phosphate (2528-39-4)

Guidance literature:

With phosphorus; tetraethylammonium iodide; In water; acetonitrile; electrolysis;

Reference yield: 83.0%

phosphoric acid hexyl ester 2-hydroxy-phenyl ester → hexylphosphoric acid (3900-04-7)

Guidance literature:

With [bis(acetoxy)iodo]benzene; water; In acetonitrile; at 20 ℃; for 1h;

DOI:10.1002/jccs.199900133

upstream raw materials:

phosphoric acid hexyl ester-bis-(4-nitro-phenyl ester)

hexan-1-ol

dimethyl hexyl phosphate

dibenzyl hexyl phosphate

Downstream raw materials:

Phosphoric acid monohexyl ester; compound with phenylamine

Refernces

• 1、 Wu, Pei-Lin,Chen, Jhy-Hong,Huang, Ded-Shih. "Oxidative cleavage of o-hydroxyphenyl phosphate by iodobenzene diacetate". . p. 967 - 970. Retrieved 2007/10/03.
• 2、 Jacob, Laurent,Julia, Marc,Pfeiffer, Bruno,Rolando, Christian. "Selective Demethylation of Mixed Alkyl Methyl Phosphates". . p. 451 - 452. Retrieved 2007/10/02.