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Triisobutyl phosphate structure

Triisobutyl phosphate

CAS：126-71-6
MW:266.314141
MF：C12H27O4P

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Triisobutyl phosphate

1.2 Synonyms: EINECS 204-798-3; Isobutyl phosphate; isobutylphosphate; MFCD00039849; Orthophosphoric acid triisobutyl ester; PHOSPHORIC ACID TRIISOBUTYL ESTER; phosphoric acid triisopropyl ester; Phosphoric acid, triisobutyl ester; Phosphoric acid, triisobutyl ester (8CI); Phosphoric acid, tris(2-methylpropyl) ester; Phosphoricacid,tris(2-methylpropyl)ester; TIBP; Tri-iso-butyl phosphate; Triisobutylphosphat; tri-isobutylphosphate; Tris(2-methylpropyl) phosphate; TRIS-ISOBUTYLPHOSPHATE;

1.3 CAS No.: 126-71-6

1.4 CID: 31355

1.5 EINECS: 204-798-3

1.6 Molecular Formula: C12H27O4P

1.7 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

1.8 InChkey: HRKAMJBPFPHCSD-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)COP(=O)(OCC(C)C)OCC(C)C

1.10 Isomers Smiles: CC(C)COP(=O)(OCC(C)C)OCC(C)C

2. Properties

2.1 Solubility: 0.26g/l

2.2 Appearance: Colorless transparent liquid

2.3 Water Solubility: Insoluble

2.4 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Description: Triisobutyl phosphate (CAS 126-71-6) is a colorless to pale yellow liquid with a fruity odor. It has a molecular structure consisting of three isobutyl groups attached to a phosphate group. This chemical is highly soluble in organic solvents such as ethanol and acetone, but only slightly soluble in water. Triisobutyl phosphate has a boiling point of 257-259°C and a density of 0.975 g/mL at 25°C. It is also known for its low viscosity and good thermal stability.

Applicable Fields
Industrial Applications: Triisobutyl phosphate is commonly used as a flame retardant and plasticizer in various industrial applications. Its mechanism of action as a flame retardant involves reducing the flammability of materials by forming a protective layer that inhibits the spread of flames. As a plasticizer, it improves the flexibility and durability of plastics by reducing their brittleness.

Storage Conditions
Store in a cool, dry place.

3.2 Purification Methods: Purify it by repeated crystallisation, from hexane, of its addition compound with uranyl nitrate. (see tributyl phosphate.) [Siddall J Am Chem Soc 81 4176 1959; see Cherbuliez in Organo Phosphorus Compounds (Kosolapoff & Maier eds) Wiley Vol 6 pp 211-577 1973.] Triisobutyl phosphateSupplier

4. Safety and Handling

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Hazard Codes:?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.

4.3 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 .

4.4 Toxicity

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.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Synthesis Route

126-71-6Total: 10 Synthesis Route

78-83-1

78-83-1 230 Suppliers

126-71-6

126-71-6 161 Suppliers

78-83-1

78-83-1 230 Suppliers

126-71-6

126-71-6 161 Suppliers

628-55-7

628-55-7 8 Suppliers

7. Precursor and Product

precursor:

78-83-1

78-83-1

13529-77-6

13529-77-6

13259-29-5

13259-29-5

1606-96-8

1606-96-8

17158-87-1

17158-87-1

product:

63497-60-9

63497-60-9

10092-77-0

10092-77-0

4743-17-3

4743-17-3

5749-75-7

5749-75-7

6303-30-6

6303-30-6

2466-73-1

2466-73-1

8. Computed Properties

Molecular Weight：266.314141g/mol
Molecular Formula：C₁₂H₂₇O₄P
Compound Is Canonicalized：True
Exact Mass：3.5
XLogP3-AA：266.16469634
Monoisotopic Mass：266.16469634
Complexity：201
Rotatable Bond Count：9
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：44.8
Heavy Atom Count：：17
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAADQCggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

Description: Advances in technological development over the last couple of centuries have led to the use of synthetic carbon-based polymers for everyday household and office items, where once wood or metal were desired. The high fuel values for some of these materials could pose danger where risk of combustion is high; therefore, flame retardants have been introduced into and coating for electronic devices. These substances have a broad application field and good fire safety performance.

Uses: Phosphate esters are used as flame retardants, plasticizers, hydraulic fluids, solvents, extraction agents, antifoam agents,
Partition behavior in water, sediment, and soil
Phosphate ester flame retardants enter the environment from industrial sources and disposal of consumer products containing flame retardants. These anthropogenic compounds have been detected in water, soil, and air owing to widespread use following their fast emergence and popularization during 1970s. Occurrence of these phosphate ester flame retardants is widespread in surface water and groundwater because of the leaching of PVC plastics and polyurethane foams, effluent from industrial sources, and spills of hydraulic fluids. This primary contaminated water is then transported to a secondary source, such as drinking water. Hydrolysis, although slow because of poor solubility and pH dependence, is the most important abiotic elimination process. In soil and sediment, phosphate ester flame retardants are persistent because they have the tendency to adsorb strongly. Volatilization and biodegradation are potential elimination processes for phosphate esters adsorbed to soil.
Environmental persistency (degradation/speciation)
These retardants can change chemical composition in the environment. Generally, most phosphate esters are poorly soluble in water and adsorb strongly to soils. These compounds are considered emerging pollutants because of their prevalence and persistence in the environment. Particulate-phase phosphate esters are subject to wet and dry deposition, whereas semi-volatile phosphate esters have the potential to hydrolyze to diesters, monoesters, and phosphoric acid. There is no information available that suggests that selected phosphate ester flame retardants undergo transformation or degradation in the atmosphere.
Long-range transport
This is highly dependent on the specific compound.
Bioaccumulation and biomagnification
Phosphate esters are subject to biodegradation in aquatic and terrestrial environments.

Uses: Phosphoric Acid Tris(2-?methylpropyl) Ester is found in the groundwater downgradient of a landfill (Grindsted, Denmark). It is also a flame retardant and plasticizer.

Environmental Fate: Routes and pathways relevant physicochemical properties (e.g., solubility, Pow, Henry constant.)consumer and industrial items and play an important role in safeguarding life and property. A large and diverse group of anthropogenic compounds constitute flame retardants, which are added to combustible materials to render them more resistant to ignition. They are designed to minimize the risk of a fire in the event of contact with a small heat source such as a cigarette. A wide range of different flame retardants is produced, because many materials and products that are to be rendered fire safe are very different in nature and composition. Therefore, having variety in flame retardant products is necessary so as to retain key material functionality. For example, plastics have a wide range of mechanical and chemical properties and differ in combustion behavior. These materials in particular are the main focus of phosphate ester flame retardants.
Phosphate esters are derivatives of tri protic acid, phosphoric acid, with a general formula of RxH3°xPO4. Flame retardants are composed of a group of chemicals with similar properties but slightly different structures. They are typically liquids and some are solids at room temperature. Some examples of the phosphate ester flame retardants include: tris(2-chloroethyl)phosphate (TCEP), tributyl phosphate (TnBP), tris(2-butoxyethyl) phosphate (TBEP), tris(1,3-dichloro-2-propyl) phosphate (TDCP), triphenyl phosphate (TPP), tris(2-chloro-isopropyl) phosphate (TCPP), and triisobutyl phosphate (TiBP). These compounds are trisubstituted and categorized as alkyl (TnBP, TiBP), alkyl ether (TBEP), chloroalkyl (TCEP, TCPP, TDCP), and aryl (TPP) phosphate esters.

Purification Methods: Purify it by repeated crystallisation, from hexane, of its addition compound with uranyl nitrate. (see tributyl phosphate.) [Siddall J Am Chem Soc 81 4176 1959; see Cherbuliez in Organo Phosphorus Compounds (Kosolapoff & Maier eds) Wiley Vol 6 pp 211-577 1973.]

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11. Related Questions

: How to prepare high purity Triisobutyl phosphate?Background technologyHigh-purity Triisobutyl phosphate is mainly used as a solvent for paints, inks, adhesives, textile auxiliaries, penetrants, dye auxiliaries, plasticizers, defoaming agents, etc. T..

12. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Solubility
2.2 Appearance
2.3 Water Solubility
2.4 StorageTemp

3. Use and Manufacturing

3.1 Description
3.2 Purification Methods

4. Safety and Handling

4.1 Report
4.2 Safety
4.3 Specification
4.4 Toxicity

6. Synthesis Route

7. Precursor and Product

8. Computational chemical data

9. Other Information

10. Toltal 139 Suppliers

11. Related Questions

12. Realated Product Infomation

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