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Name	Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate	EINECS	213-551-9
CAS No.	976-56-7	Density	1.046 g/cm³
PSA	65.57000	LogP	5.75330
Solubility	14mg/L at 20℃	Melting Point	122 °C
Formula	C₁₉H₃₃O₄P	Boiling Point	417 °C at 760 mmHg
Molecular Weight	356.442	Flash Point	206 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	Xi
Synonyms	Phosphonicacid, (3,5-di-tert-butyl-4-hydroxybenzyl)-, diethyl ester (7CI,8CI);Phosphonicacid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, diethyl ester(9CI);Diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate;Diethyl(3,5-di-tert-butyl-4-hydroxyphenyl)methanephosphonate;Irgamod 295;Irganox1222;NSC 635180;

Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate Synthetic route

: 794-53-6
4-[(diethylamino)methyl]-2,6-bis(1,1-dimethylethyl)phenol

: 762-04-9
phosphonic acid diethyl ester

A: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

B: 109-89-7
diethylamine

Conditions

Conditions	Yield
In toluene for 25h; Heating;	A 94% B n/a

: 87-97-8
2,6-di-tert-butyl-4-methoxymethylene-phenol

: 122-52-1
triethyl phosphite

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
With aluminium trichloride In toluene at 110℃; for 10h;	94%

HTMP (hydroxymethylpiperidine): HTMP (hydroxymethylpiperidine)

: 128-39-2
2,6-di-tert-butylphenol

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
With dimethyl amine; triethyl phosphite; paraformaldehyde	90%

: 14387-17-8
3,5-di-tert-butyl-4-hydroxybenzyl acetate

: 122-52-1
triethyl phosphite

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
at 90 - 95℃; for 4h;	80%

: 762-04-9
phosphonic acid diethyl ester

: 88-27-7
N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
at 80 - 100℃; for 6h;	77%

: 51917-73-8
3,5-Di-tert-butyl-4-hydroxybenzyltrimethylammonium iodide

: 122-52-1
triethyl phosphite

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
In xylene for 5h; Heating;	74%

: 88-27-7
N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine

: 122-52-1
triethyl phosphite

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
at 170 - 190℃; for 5h;	40%

: 128-39-2
2,6-di-tert-butylphenol

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
With dimethyl amine; triethyl phosphite; Trimethylacetic acid; paraformaldehyde In Petroleum ether
With triethyl phosphite; paraformaldehyde In N,N-dimethyl-formamide	23.0 g (65%)

petroleum: petroleum

: 128-39-2
2,6-di-tert-butylphenol

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

Conditions

Conditions	Yield
With dimethyl amine; triethyl phosphite; paraformaldehyde In acetic acid

: 976-56-7
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate

: O-ethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)chlorophosphonate

Conditions

Conditions	Yield
With phosphorus pentachloride In toluene at 20℃; for 5h; Inert atmosphere;	89%

Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate Specification

The Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate, with the CAS registry number 976-56-7, is also known as Antioxidant 1222. Its EINECS registry number is 213-551-9. This chemical's molecular formula is C₁₉H₃₃O₄P and molecular weight is 356.44. Its IUPAC name is called 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol.

Physical properties of Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.7; (4)ACD/LogD (pH 7.4): 4.7; (5)ACD/BCF (pH 5.5): 2207.63; (6)ACD/BCF (pH 7.4): 2207.58; (7)ACD/KOC (pH 5.5): 8613.49; (8)ACD/KOC (pH 7.4): 8613.3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 54.57 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 98.72 cm³; (15)Molar Volume: 340.4 cm³; (16)Surface Tension: 34.6 dyne/cm; (17)Density: 1.046 g/cm³; (18)Melting Point: 122 °C; (19)Flash Point: 206 °C; (20)Enthalpy of Vaporization: 69.63 kJ/mol; (21)Boiling Point: 417 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by phosphonic acid diethyl ester and 2,6-Di-tert-butyl-4-dimethylaminomethyl-phenol. The reaction time is 6 hours with reaction temperature of 80-100 ℃. The yield is about 77%.

Uses of Diethyl 3,5-di-tert-butyl-4-hydroxybenzyl phosphate: it can be used to produce 4-diethoxyphosphinoylmethylene-2,6-di-tert-butyl-2,5-cyclohexadienone. This reaction will need reagent K₃Fe(CN)₆ and solvent benzene, aq. KOH. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC
(2)InChI: InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3
(3)InChIKey: GJDRKHHGPHLVNI-UHFFFAOYSA-N

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