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126-71-6

Basic Information
CAS No.: 126-71-6
Name: Triisobutyl phosphate
Article Data: 26
Molecular Structure:
Molecular Structure of 126-71-6 (Triisobutyl phosphate)
Formula: C12H27O4P
Molecular Weight: 266.318
Synonyms: Isobutylphosphate ((C4H9O)3PO) (6CI,7CI);Phosphoric acid, triisobutyl ester (8CI);Antifoam TIP;Daiguard 400;NSC 62222;Reomol TIBP;
EINECS: 204-798-3
Density: 0.982 g/cm3
Boiling Point: 261.2 ºC at 760 mmHg
Flash Point: 125.8 ºC
Solubility: 264mg/L at 25℃
Appearance: Colorless transparent liquid
Hazard Symbols: IrritantXi
Risk Codes: 43
Safety: 36/37
PSA: 54.57000
LogP: 4.11230
Synthetic route
78-83-1

2-methyl-propan-1-ol

A

126-71-6

triisobutyl phosphate

B

3846-81-9

diphosphoric acid tetraisobutyl ester

Conditions
ConditionsYield
With phosphorous; tetraethylammonium iodide In water at 50℃; Electrolysis;A 4%
B 81%
78-83-1

2-methyl-propan-1-ol

A

1189-24-8

diisobutyl phosphite

B

6303-30-6

diisobutyl phosphoric acid

C

126-71-6

triisobutyl phosphate

Conditions
ConditionsYield
With sodium hypophosphite; copper dichloride at 24.9℃; for 148h;A 5.6%
B 66.6%
C 27.8%
78-83-1

2-methyl-propan-1-ol

126-71-6

triisobutyl phosphate

Conditions
ConditionsYield
With pyridine; trichlorophosphate; benzene
With argon; phosphan; copper(l) chloride; copper dichloride In acetonitrile
With argon; phosphan; copper(l) chloride; copper dichloride In acetonitrile at 24.9℃; Rate constant; Thermodynamic data; Product distribution; E(excit.), ΔS(excit.);
13259-29-5

sodium isobutoxide

126-71-6

triisobutyl phosphate

Conditions
ConditionsYield
With diethyl ether; trichlorophosphate
With phosphorus trichloride
1606-96-8

triisobutyl phosphite

126-71-6

triisobutyl phosphate

Conditions
ConditionsYield
With 2-methyl-propan-1-ol; chlorine
1606-96-8

triisobutyl phosphite

A

126-71-6

triisobutyl phosphate

B

3846-81-9

diphosphoric acid tetraisobutyl ester

Conditions
ConditionsYield
With iodoacetophenone; silver perchlorate In benzene for 0.316667h; Title compound not separated from byproducts;
17158-87-1

phosphorochloridic acid diisobutyl ester

78-83-1

2-methyl-propan-1-ol

126-71-6

triisobutyl phosphate

Conditions
ConditionsYield
at 60℃; Rate constant; Thermodynamic data; activation energy, activation enthalpy, other temperature (40, 50, 70, 80 deg C);
78-83-1

2-methyl-propan-1-ol

A

126-71-6

triisobutyl phosphate

B

628-55-7

diisobutyl ether

Conditions
ConditionsYield
With phosphan; copper dichloride In N,N-dimethyl-formamide at 59.9℃;
78-83-1

2-methyl-propan-1-ol

A

126-71-6

triisobutyl phosphate

B

513-36-0

isobutyryl chloride

Conditions
ConditionsYield
With phosphan; chlorine at 20℃; Rate constant; Thermodynamic data; Ea, ΔS(excit.); var. temp.; also in the presence of pyridine;
13529-77-6

phosphonic acid diisobutyl ester

A

126-71-6

triisobutyl phosphate

B

75340-94-2

diphosphorus (IV)-oic acid tetraisobutyl ester

C

3846-81-9

diphosphoric acid tetraisobutyl ester

Conditions
ConditionsYield
With sodium perchlorate In acetonitrile electrochemical oxidation, 2.4 A h; Pt anode, Ni cathode; Ag/AgNO3 reference electrode; Title compound not separated from byproducts;
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Chemistry

Molecule structure of Isobutyl phosphate (CAS NO.126-71-6):

IUPAC Name: Tris(2-methylpropyl) phosphate 
Molecular Weight: 266.314141 g/mol
Molecular Formula: C12H27O4
Density: 0.982 g/cm3 
Boiling Point: 261.2 °C at 760 mmHg
Flash Point: 125.8 °C
Index of Refraction: 1.427
Molar Refractivity: 69.62 cm3
Molar Volume: 270.9 cm3
Surface Tension: 29.7 dyne/cm
Enthalpy of Vaporization: 47.88 kJ/mol 
Vapour Pressure: 0.0191 mmHg at 25 °C
XLogP3-AA: 3.5
H-Bond Acceptor: 4
Rotatable Bond Count: 9
Exact Mass: 266.164696
MonoIsotopic Mass: 266.164696
Topological Polar Surface Area: 44.8
Heavy Atom Count: 17
Canonical SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C
InChI: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
InChIKey: HRKAMJBPFPHCSD-UHFFFAOYSA-N
EINECS: 204-798-3 
Classification Code: Skin / Eye Irritant

Uses

 Isobutyl phosphate (CAS NO.126-71-6) is used as textile auxiliaries, wetting agent and dye auxiliary.

Toxicity Data With Reference

1.    

orl-rat LD50:>5 g/kg

    AIHAAP    American Industrial Hygiene Association Journal. 34 (1973),286.
2.    

ihl-rat LC:>122 ppm/6H

    AIHAAP    American Industrial Hygiene Association Journal. 34 (1973),286.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 43 
R43:May cause sensitization by skin contact.
Safety Statements: 36/37 
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 1
RTECS: TC9300000
Moderately toxic by inhalation. Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of POx.

Specification

 Isobutyl phosphate (CAS NO.126-71-6) is also named as 4-01-00-01598 (Beilstein Handbook Reference) ; AI3-07850 ; BRN 1710574 ; NSC 62222 ; Triisobutyl phosphate ; Phosphoric acid, triisobutyl ester (8CI) ; Phosphoric acid, tris(2-methylpropyl) ester .