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Cas Database

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

Triisobutyl phosphate 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With diethyl ether; trichlorophosphate
With phosphorus trichloride

: 1606-96-8
triisobutyl phosphite

: 126-71-6
triisobutyl phosphate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

Triisobutyl phosphate Chemical Properties

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

IUPAC Name: Tris(2-methylpropyl) phosphate
Molecular Weight: 266.314141 g/mol
Molecular Formula: C₁₂H₂₇O₄P
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

Triisobutyl phosphate Uses

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

Triisobutyl phosphate 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.

Triisobutyl phosphate Consensus Reports

Reported in EPA TSCA Inventory.

Triisobutyl phosphate Safety Profile

Hazard Codes: Irritant Xi
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 PO_x.

Triisobutyl phosphate 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 .

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