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

Name
DICETYL PHOSPHATE
EINECS 218-594-7
CAS No. 2197-63-9
Article Data10
CAS DataBase
Density 0.925 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 65.57000
LogP 12.08260

Synthetic route

: 36653-82-4
1-Hexadecanol

: 2197-63-9
dihexadecyl hydrogen phosphate

Conditions

Conditions	Yield
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

Conditions	Yield
Produkt 5: Aethylcetylaether (?); Produkt 6: Dicetylaether (?);

...Expand

: 36653-82-4
1-Hexadecanol

: 4697-37-4
ethyl metaphosphate

: 2197-63-9
dihexadecyl hydrogen phosphate

Conditions

Conditions	Yield
With chloroform

: 36653-82-4
1-Hexadecanol

: 770-12-7
O-phenyl phosphorodichloridate

: 2197-63-9
dihexadecyl hydrogen phosphate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 2197-63-9
dihexadecyl hydrogen phosphate

: C36H45N6O3(3+)*3I(1-)

: C36H45N6O3(3+)*3C32H66O4P(1-)

Conditions

Conditions	Yield
With sodium hydroxide

: 3539-43-3
hexadecyl dihydrogen phosphate

: 2197-63-9
dihexadecyl hydrogen phosphate

: 64365-65-7
C23H24Cl2N2O

A: C16H34O4P(1-)*C23H23Cl2N2(1+)

B: C23H23Cl2N2(1+)*C32H66O4P(1-)

Conditions

Conditions	Yield
In butan-1-ol at 120℃;

...Expand

: 2197-63-9
dihexadecyl hydrogen phosphate

: 128143-86-2
6′,6″-di(pyridin-2-yl)-2,2′:4′,4″:2″,2′′′-quaterpyridine

: 1834-30-6, 2140-52-5, 3094-87-9
iron(II) acetate

: Fe(2+)*2(CH3(CH2)15O)2POO(1-)*((C5NH4)2C5NH2)2=Fe((CH3(CH2)15O)2POO)2((C5NH4)2C5NH2)2

Conditions

Conditions	Yield
In chloroform; acetic acid Fe(OAc)2 was added to soln. ligand in AcOH, mixt. was evapd. under ambient pressure, dried under vac., phosphate was added, solid was dispersed in CHCl3, mixt. was stirred for 24 h at room temp.; mixt. was evapd. under ambient pressure, dried under vac.;

...Expand

: 124-20-9
N-(3-aminopropyl)-1,4-diaminobutane

: 2197-63-9
dihexadecyl hydrogen phosphate

A: C39H84N3O3P

B: C39H84N3O3P

Conditions

Conditions	Yield
With pyridine

...Expand

: 2197-63-9
dihexadecyl hydrogen phosphate

: 71-44-3
Spermine

: 730979-01-8
C42H91N4O3P

Conditions

Conditions	Yield
With pyridine

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.

Product Name

DICETYL PHOSPHATE

Synthetic route

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

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