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1-Hexadecanol,1,1'-(hydrogen phosphate)
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Name

1-Hexadecanol,1,1'-(hydrogen phosphate)

 EINECS 218-594-7
CAS No. 2197-63-9 Density 0.925 g/cm3
PSA 65.57000 LogP 12.08260
Solubility N/A Melting Point 74-75 °C(lit.)
Formula C32H67O4P Boiling Point 600.4 °C at 760 mmHg
Molecular Weight 546.855 Flash Point 316.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2197-63-9 (DICETYL PHOSPHATE) Hazard Symbols N/A
Synonyms

1-Hexadecanol,hydrogen phosphate (8CI,9CI);Bis(hexadecyl) phosphate;DAP 60H;Di(hexadecyl)monohydrogen phosphate;Di-n-hexadecyl phosphate;Dicetyl hydrogen phosphate;Dicetyl phosphate;Dihexadecyl hydrogen phosphate;Dihexadecyl phosphate;NSC12429;Phosphoric acid dihexadecyl ester;

Article Data 10

1-Hexadecanol,1,1'-(hydrogen phosphate) Synthetic route

36653-82-4

1-Hexadecanol

2197-63-9

dihexadecyl hydrogen phosphate

Conditions
ConditionsYield
With trichlorophosphate at 80℃;11%
With trichlorophosphate In benzene Heating;
With phosphorus pentoxide at 80℃; for 24h;
With trichlorophosphate
67-66-3

chloroform

36653-82-4

1-Hexadecanol

4697-37-4

ethyl metaphosphate

A

1623-14-9

ethyl phosphate

B

598-02-7

Diethyl phosphate

C

3539-43-3

hexadecyl dihydrogen phosphate

D

2197-63-9

dihexadecyl hydrogen phosphate

Conditions
ConditionsYield
Produkt 5: Aethylcetylaether (?); Produkt 6: Dicetylaether (?);
...Expand
36653-82-4

1-Hexadecanol

4697-37-4

ethyl metaphosphate

2197-63-9

dihexadecyl hydrogen phosphate

Conditions
ConditionsYield
With chloroform
36653-82-4

1-Hexadecanol

770-12-7

O-phenyl phosphorodichloridate

2197-63-9

dihexadecyl hydrogen phosphate

Conditions
ConditionsYield
With pyridine und Hydrieren des Reaktionsprodukts an Platin in Essigsaeure;
37032-33-0

bis(hexadecyl) phosphonate

19047-85-9

dioctadecyl hydrogen phosphonate

1178568-77-8

ethyl hexadecyl phosphite

99051-53-3

ethyl octadecyl phosphite

374074-72-3

hexadecyl octadecyl phosphite

A

2197-63-9

dihexadecyl hydrogen phosphate

B

3037-89-6

di-n-octadecyl phosphate

C

29690-03-7

phosphoric acid ethyl ester hexadecyl ester

D

53852-24-7

ethyl octadecyl phosphate

E

93803-11-3

hexadecyl octadecyl phosphate

Conditions
ConditionsYield
Stage #1: bis(hexadecyl) phosphonate; dioctadecyl hydrogen phosphonate; ethyl hexadecyl phosphite; ethyl octadecyl phosphite; hexadecyl octadecyl phosphite With sodium hypochlorite; sodium hydroxide at 35 - 60℃; pH=9 - 11.5;
Stage #2: With sulfuric acid pH=2;
...Expand
2197-63-9

dihexadecyl hydrogen phosphate

627466-64-2

2,3,4,6-tetra-O-benzoyl-D-glucopyranose

bis(hexadecyl)phosphoryl 2,3,4,6-tetra-O-benzoyl-β-D-glucopyranoside

Conditions
ConditionsYield
Stage #1: 2,3,4,6-tetra-O-benzoyl-D-glucopyranose With Dibenzothiophene sulfoxide; 2,4,6-tri-tertbutylpyridine; trifluoromethylsulfonic anhydride In dichloromethane at -45℃; for 1h; Substitution;
Stage #2: dihexadecyl hydrogen phosphate In dichloromethane at -45 - 23℃; Substitution; Further stages.;		90%
2197-63-9

dihexadecyl hydrogen phosphate

730978-99-1

dicetylphosphate anhydride

Conditions
ConditionsYield
With pyridine at 20℃; for 3h; Inert atmosphere;90%
With Triphenylsilyl chloride
2197-63-9

dihexadecyl hydrogen phosphate

2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole

C45H72I2N3O3P

Conditions
ConditionsYield
With toluene-4-sulfonic acid In dichloromethane at 25℃; for 16h;77%
2197-63-9

dihexadecyl hydrogen phosphate

627466-84-6

2,3,4,6-tetra-O-benzoyl-D-galactose

bis(hexadecyl)phosphoryl 2,3,4,6-tetra-O-benzoyl-β-D-galactopyranoside

Conditions
ConditionsYield
Stage #1: 2,3,4,6-tetra-O-benzoyl-D-galactose With Dibenzothiophene sulfoxide; 2,4,6-tri-tertbutylpyridine; trifluoromethylsulfonic anhydride In dichloromethane at -45℃; for 1h; Substitution;
Stage #2: dihexadecyl hydrogen phosphate In dichloromethane at -45 - 23℃; Substitution; Further stages.;		61%
186581-53-3, 908094-01-9

diazomethane

2197-63-9

dihexadecyl hydrogen phosphate

methyldipalmitylphosphate

Conditions
ConditionsYield
In diethyl ether; chloroform at 0 - 20℃;

1-Hexadecanol,1,1'-(hydrogen phosphate) Specification

The 1-Hexadecanol,1,1'-(hydrogen phosphate), with CAS registry number 2197-63-9, has the systematic name of dihexadecyl hydrogen phosphate. Besides this, it is also called Dicetyl phosphate. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C32H67O4P. What's more, this chemical should be stored at the temperature of −20°C.

Physical properties of 1-Hexadecanol,1,1'-(hydrogen phosphate): (1)ACD/LogP: 14.95; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.57; (4)ACD/LogD (pH 7.4): 11.46; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1349570.63; (8)ACD/KOC (pH 7.4): 1032270.38; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 32; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 162.19 cm3; (15)Molar Volume: 591.1 cm3; (16)Polarizability: 64.3×10-24cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 0.925 g/cm3; (19)Flash Point: 316.9 °C; (20)Enthalpy of Vaporization: 97.59 kJ/mol; (21)Boiling Point: 600.4 °C at 760 mmHg; (22)Vapour Pressure: 5.8E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)O
(2)InChI: InChI=1/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
(3)InChIKey: RNPXCFINMKSQPQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
(5)Std. InChIKey: RNPXCFINMKSQPQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 373, 1954.

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