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126-71-6

Basic Information
CAS No.: 126-71-6
Name: Triisobutyl phosphate
Molecular Structure:
Molecular Structure of 126-71-6 (Triisobutyl phosphate)
Formula: C12H27O4P
Molecular Weight: 266.31
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
Melting Point:
Boiling Point: 261.2 ºC at 760 mmHg
Flash Point: 125.8 ºC
Solubility:
Appearance: Colorless transparent liquid
Hazard Symbols: IrritantXi
Risk Codes: 43
Safety: 36/37
Transport Information:
PSA: 54.57000
LogP: 4.11230
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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 .

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