HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

Triisobutyl phosphate

HCID 31355
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
126-71-6
Standard SMILES
CC(C)COP(=O)(OCC(C)C)OCC(C)C
InChIKey
HRKAMJBPFPHCSD-UHFFFAOYSA-N
Molecular formula
C12H27O4P
Average molar mass
266.31 g/mol
Monoisotopic mass
266.16469634

Overview

Tri-isobutylphosphate is a trialkyl phosphate.

Names & identifiers

Preferred name
Triisobutyl phosphate
IUPAC
tris(2-methylpropyl) phosphate
English name
Triisobutyl phosphate
Molecular formula
C12H27O4P
Molecular weight
266.31

Names & synonyms

TRIISOBUTYL PHOSPHATE126-71-6Tri-isobutylphosphatePhosphoric acid, tris(2-methylpropyl) esterDTXSID8040698Phosphoric acid, triisobutyl ester6MKE1AR3GBNSC-62222DTXCID6020698RefChem:190784204-798-3Isobutyl phosphate
Show more names
PHOSPHORIC ACID TRIISOBUTYL ESTERisobutylphosphateTRIS-ISOBUTYLPHOSPHATEPhosphoricacid,tris(2-methylpropyl)esterTriisobutylphosphatTriisobutyl Phosphate (TiBP)99% purity Triisobutyl phosphate
tris(2-methylpropyl) phosphatetri-isobutyl phosphatetibpPhosphoric acid tris(2-methylpropyl) esterMFCD00039849Triisobutyl phosphate TIBPNCIOpen2_002692Isobutyl phosphate, (C4H9O)3PO

Database identifiers

CAS
126-71-6
PubChem CID
31355
DTXSID
DTXSID8040698
ChEMBL
CHEMBL1887508

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
44.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
9
Heavy atoms
17
Formal charge
0
Complexity
201

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Organophosphates, Other

Organophosphate

CosmeticsCosmetics ingredient -> Bulking/Viscosity
SpringerMaterials PropertiesBoiling point
Flame RetardantsFlame Retardants -> Organophosphorus flame retardant (OP)
Physical Description · 2 items

Liquid

Clear colorless liquid; [MSDSonline] Insoluble in water (265 mg/L at 25 deg C); [IUCLID]

Collision Cross Section · 2 items

183.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8040698]

234.54 Ų [2M+H]+

Physicochemical properties

Melting point
-60 °C · <-60°C
Boiling point
205 °C · ~205 °C(lit.)
Density

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.4% (2 of 450) of reports.

Warning

H317 (90.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 450 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 5 items

Chemical: Phosphoric acid, tris(2-methylpropyl) ester

Hazard Traits - Neurotoxicity

Phosphoric acid, tris(2-methylpropyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, tris(2-methylpropyl) ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Triisobutyl phosphate (EC: 204-798-3)

Phosphoric acid, tris(2-methylpropyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Phosphoric acid, tris(2-methylpropyl) ester: Human health tier II assessment
Hazards SummaryA mild skin irritant; An eye irritant; May cause skin sensitization; [eChemPortal: ERMA] Danger of skin sensitization; [MAK] A moderate irritant; A potential skin sensitizer; [MSDSonline]
Hazard Classes and CategoriesSkin Sens. 1 (90.9%)

Toxicology

Chemistry & industry

Uses & manufacturing

UsesUsed as an anti-foaming agent; [ChemIDplus]
U.S. Production2023: 400,000 - <550,000 lb
Consumer UsesHydraulic fluids
Industry UsesOther
Household ProductsCosmetics product ingredient: Triisobutyl phosphate (TiBP)
General Manufacturing Information · 2 items

Transportation Equipment Manufacturing

Phosphoric acid, tris(2-methylpropyl) ester: ACTIVE

Applications · 3 items

DescriptionTriisobutyl phosphate (TIBP) is a very strong polar solvent, sometimes known as Phosphoric acid triisobutyl ester. It is primarily used as an admixture for liquefying concrete, paper coating systems, and textile auxiliaries. It is mainly used as an antifoaming agent in various aqueous systems, where it can destroy foam and act as a foam inhibitor. TiBP is also used to introduce solutions for synthetic resins and natural rubber. In both ellulose-based plastics and synthetic resins, it is used as a flame-retarding plasticizer. TiBP is employed as a pasting agent for pigment pastes. Due to the limited influence of temperature on the viscosity of TiBP, it also serves as an important component in the manufacture of hydraulic fluids for aircraft. As a very strong wetting agent, TiBP is used in the textile industry and the field of adhesives.

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

UsesPhosphate 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.

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
ChEBI
CHEBI:189140
UNII
6MKE1AR3GB
EC Number
204-798-3
Nikkaji
J184.350H
0.965 g/mL · 0.965 g/mL at 20 °C(lit.)
vapor pressure
0.002 hPa · 0.002 hPa (20 °C)
refractive index
20 · n20/D 1.420
Flash point
150 °C · 150 °C
storage temp.
30 °C · Store below +30°C.
solubility
0.26 g/l · 0.26g/l
form
Oil
color
Colourless
Water Solubility
264 mg/L · 264mg/L at 25℃
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
SMILES
P(OCC(C)C)(OCC(C)C)(OCC(C)C)=O
LogP
3.72 at · 3.72 at 25℃
CAS DataBase Reference
126 · 126-71-6(CAS DataBase Reference)
FDA UNII
6 MKE1AR3GB · 6MKE1AR3GB
EPA Substance Registry System
Triisobutyl phosphate (126-71-6)
Toxicological Profile|ATSDR
Triisobutyl phosphate|Toxicological Profile|ATSDR
UNSPSC Code
12352108 · 12352108
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
317 · H317
Precautionary statements
261 · P261-P272-P280-P302+P352-P333+P313-P362+P364
Hazard Codes
Xi
Risk Statements
43 · 43
Safety Statements
36 · 36/37
WGK Germany
1 · 1
RTECS
9300000 · TC9300000
Autoignition Temperature
430 °C · 430 °C DIN 51794
TSCA
TSCA listed
HS Code
2919 · 2919 90 00
Storage Class
10 · 10 - Combustible liquids
Hazard Classifications
1 · Skin Sens. 1
Toxicity
50 orally · LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
REACH Registrations
Active
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Toxicity DataLC (rat) > 122 ppm/6h

Safety data

wgk
1
tsca
TSCA listed
rtecs
TC9300000
hs_code
2919 90 00
Toxicity
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
risk_code
43
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
36/37
Storage Class
10 - Combustible liquids
Hazard statements
H317
REACH Registrations
Active
Hazard Classifications
Skin Sens. 1
Autoignition Temperature
430 °C DIN 51794
Precautionary statements
P261-P272-P280-P302+P352-P333+P313-P362+P364

Upstream & downstream products

Downstream products

Diisobutyl phosphite

Suppliers100 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
山东穗泰生物科技有限公司15689727968 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
张家港雅瑞化工有限公司0512-58961066 18921980669 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
张家港雅瑞化工有限公司0512-58961066 18921980669 · [email protected]
Connect Chemicals GmbH+49 2102 2077 19 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
张家港雅瑞化工有限公司0512-58961066 18929180669 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
江苏维科特瑞化工有限公司0512-58998920 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
佛山市贝司化工有限公司18676837029 19584229548 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
南兴化工(江苏)有限公司0512-66387035 18662433356 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海西格生物科技有限公司021-57810052 18930344717 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]

Additional notes

DefinitionChEBI: Tri-isobutylphosphate is a trialkyl phosphate.