Name: DI-TERT-BUTYL PHOSPHITE
SKU: 13086-84-5

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Basic Information

Molecular Structure:
CAS No.:	13086-84-5
Name:	DI-TERT-BUTYL PHOSPHITE
Article Data:	20

Formula:	C₈H₁₉O₃P
Molecular Weight:	194.211
Synonyms:	Phosphonicacid, di-tert-butyl ester (8CI);tert-Butyl phosphonate ((C4H9O)2PH(O))(6CI,7CI);Di-tert-butyl phosphonate;tert-Butylphosphite ((C4H9O)2P(OH));
EINECS:	235-996-8
Density:	0.995
Melting Point:	>235 °C (decomp)(Solv: hexane (110-54-3))
Boiling Point:	254.9oC at 760mmHg
Flash Point:	108oC
Hazard Symbols:	R34:Causes burns.;
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	52.28000
LogP:	2.83580

Synthetic route

: 86660-77-7
bis(N,N-diisopropylamino)phosphine

: 75-65-0
tert-butyl alcohol

A: 13086-84-5
di-tert-butyl phosphite

B: 2171-76-8
bis(trimethylsiloxy)phosphine

Conditions

Conditions	Yield
In benzene for 168h; Heating; Title compound not separated from byproducts;	A 97% B 3%

...Expand

: 15205-62-6
tri(tert-butyl)phosphite

: 79-10-7
acrylic acid

A: 13086-84-5
di-tert-butyl phosphite

B: 3-(di-tert-butoxyphosphoryl)propionic acid

C: 115-11-7
isobutene

Conditions

Conditions	Yield
In dichloromethane for 2h; Heating;	A 95% B n/a C n/a

...Expand

: 868-85-9
Dimethyl phosphite

: 75-65-0
tert-butyl alcohol

: 13086-84-5
di-tert-butyl phosphite

Conditions

Conditions	Yield
With calcium hydroxide at 130℃; under 760.051 Torr; Reflux; Inert atmosphere;	91.5%

: 865-48-5
sodium t-butanolate

: 13086-84-5
di-tert-butyl phosphite

Conditions

Conditions	Yield
With phosphorus trichloride In 2-methyltetrahydrofuran at 0 - 20℃; for 1h; Reagent/catalyst; Solvent; Schlenk technique; Inert atmosphere;	85%

: 75-65-0
tert-butyl alcohol

: 13086-84-5
di-tert-butyl phosphite

Conditions

Conditions	Yield
With triethylamine; Petroleum ether; phosphorus trichloride
With pyridine; diethyl ether; phosphorus trichloride
With triethylamine; phosphorus trichloride

: 75-65-0
tert-butyl alcohol

A: 13086-84-5
di-tert-butyl phosphite

B: 15205-62-6
tri(tert-butyl)phosphite

Conditions

Conditions	Yield
With triethylamine; Petroleum ether; phosphorus trichloride

: 15205-62-6
tri(tert-butyl)phosphite

: 13086-84-5
di-tert-butyl phosphite

Conditions

Conditions	Yield
Heating;
With sulfuric acid Heating;
With diethyl phosphorylchloridite at 50℃;

: 75-65-0
tert-butyl alcohol

A: 13086-84-5
di-tert-butyl phosphite

B: 16540-40-2
phosphonic acid mono-tert-butyl ester

Conditions

Conditions	Yield
With P4O6 for 1h;
With P4O6 for 1h; Title compound not separated from byproducts;

: 75-65-0
tert-butyl alcohol

A: 13086-84-5
di-tert-butyl phosphite

B: 56317-67-0
C4H11O3P*H3N

Conditions

Conditions	Yield
With P4O6; ammonia 1.) 1 h; Multistep reaction;

: 96357-74-3
2,4,6-tris(2,6-di-tert-butyl-4-methylphenoxy)-1,3,5,2,4,6,trioxatriphosphorinane

: 75-65-0
tert-butyl alcohol

A: 13086-84-5
di-tert-butyl phosphite

B: C19H33O3P

Conditions

Conditions	Yield
1.) 300-350 deg C, 1E-6 to 1E-5 torr, 2.) -195 deg C to r.t.; Multistep reaction. Title compound not separated from byproducts;

...Expand

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Specification

The Phosphonic acid,bis(1,1-dimethylethyl) ester, with CAS registry number 13086-84-5, has the systematic name of di-tert-butyl hydrogen phosphite. Besides, it is also called Phosphorous acid di-tert-butyl ester. And the chemical formula of this chemical is C₈H₁₉O₃P. What's more, its EINECS is 235-996-8.

Physical properties of Phosphonic acid,bis(1,1-dimethylethyl) ester are: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.04; (5)ACD/BCF (pH 5.5): 702.71; (6)ACD/BCF (pH 7.4): 691.64; (7)ACD/KOC (pH 5.5): 3795.77; (8)ACD/KOC (pH 7.4): 3735.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 41.28 Å²; (13)Flash Point: 108 °C; (14)Enthalpy of Vaporization: 54.21 kJ/mol; (15)Boiling Point: 254.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00517 mmHg at 25°C.

Uses of the Phosphonic acid,bis(1,1-dimethylethyl) ester: It could react with isobutyraldehyde to obtain the (1-hydroxy-2-methyl-propyl)-phosphonic acid di-tert-butyl ester. This reaction needs the reagent of NaH, and the solvent of tetrahydrofuran. The yield is 82 %.

the Phosphonic acid,bis(1,1-dimethylethyl) ester could react with isobutyraldehyde to obtain the (1-hydroxy-2-methyl-propyl)-phosphonic acid di-tert-butyl ester.

You can still convert the following datas into molecular structure:
(1)SMILES: O(P(OC(C)(C)C)O)C(C)(C)C
(2)InChI: InChI=1/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h9H,1-6H3
(3)InChIKey: RRJHOMPUEYYASJ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h9H,1-6H3
(5)Std. InChIKey: RRJHOMPUEYYASJ-UHFFFAOYSA-N