Basic information
- Standard SMILES
CC(C)c1cc(C(C)C)cc(C(C)C)c1- InChIKey
VUMCUSHVMYIRMB-UHFFFAOYSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
- Monoisotopic mass
- 204.18780077
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,3,5-Triisopropylbenzene
- IUPAC
- 1,3,5-tri(propan-2-yl)benzene
- English name
- 1,3,5-Triisopropylbenzene
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
1,3,5-TRIISOPROPYLBENZENE717-74-82,4,6-TriisopropylbenzeneBenzene, 1,3,5-tris(1-methylethyl)-Benzene, 1,3,5-triisopropyl-DTXSID40412321,3,5-tris(1-methylethyl)benzeneFR9Y346WPBNSC-403075DTXCID2021232RefChem:906831211-941-3
Show more names
1,3,5-TriisopropyLbenzene,1,3,5-tris(1-methylethyl)-1,3,5-Triisopropylbenzol1,3,5-Tri-i-propylbenzene1,3,5-Tris(isopropyl)benzene1,3,5-Triisopropylbenzene,95%1,3,5-Triisopropylbenzene 95%
1,3,5-tri(propan-2-yl)benzene1,3,5-tris(propan-2-yl)benzeneMFCD0000889027322-34-5UNII-FR9Y346WPBEINECS 211-941-3NSC403075NSC 403075
Database identifiers
- CAS
27322-34-5、717-74-8- PubChem CID
- 12860
- DTXSID
DTXSID4041232- ChEMBL
CHEMBL3187859- UNII
- FR9Y346WPB
- EC Number
- 211-941-3
- Nikkaji
- J540A
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aromatic Hydrocarbons
SpringerMaterials PropertiesDensity
Vapor Pressure0.02 [mmHg]
Physical Description
Liquid
Clear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -14 · -14--11°C
- Boiling point
- 232 · 232-236 °C (lit.)
- Density
- 0.845 g/mL · 0.845 g/mL at 25 °C (lit.)
- vapor pressure
- 0.91 Pa · 0.91Pa at 25℃
- refractive index
- 20 · n20/D 1.488(lit.)
- Flash point
- 188 °F · 188 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- Specific Gravity
- 0.845 · 0.845
- color
- Clear colorless
- Water Solubility
- Immiscible with water.
- BRN
- 1862750 · 1862750
- Henry's Law Constant
- 2.5 · 2.5×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3
- InChIKey
- VUMCUSHVMYIRMB-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(cc(c1)C(C)C)C(C)C
- LogP
- 6.68 at · 6.68 at 24℃
- CAS DataBase Reference
- 717 · 717-74-8(CAS DataBase Reference)
- FDA UNII
- 9 Y346WPB · FR9Y346WPB
- NIST Chemistry Reference
- 1 · Benzene, 1,3,5-tris(1-methylethyl)-(717-74-8)
- EPA Substance Registry System
- 1 · 1,3,5-Triisopropylbenzene (717-74-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Safety Statements
- 23 · 23-24/25
- RIDADR
- 1993 · NA1993
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- CBL
- HS Code
- 29029080 · 29029080
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
- Excepted Quantities
- Non-Hazardous
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 10.2% (13 of 128) of reports.
Danger
H304 (57.8%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
P273, P301+P316, P331, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzene, 1,3,5-tris(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3,5-tris(1-methylethyl)- 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)
Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24840
1,3,5-Triisopropylbenzene: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAsp. Tox. 1 (57.8%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- NA1993
- hs_code
- 29029080
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- hazard_class
- CBL
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Excepted Quantities
- Non-Hazardous
- REACH Registrations
- Active
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Uses & manufacturing
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as an intermediate; [ExPub: ECHA REACH Registrations]
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzene, 1,3,5-tris(1-methylethyl)-: ACTIVE
Benzene, tris(1-methylethyl)-: ACTIVE
Applications
Description1,3,5-Triisopropylbenzene is a versatile compound that has several applications in various industries. It is commonly used as a fuel and fuel additive, as well as in lubricants and lubricant additives. Additionally, it is utilized in the production of 2,4,6-triisopropyl-benzenesulfonyl chloride. This compound is also effective as a swelling agent in the synthesis of mesoporous silica with hexagonal pores. Furthermore, it serves as a micelle expander in the creation of magnetic mesoporous silica nanoparticles.
Uses1,3,5-Triisopropylbenzene is used as a micelle expander in hybrid periodic mesoporous organosilica designed to improve the properties of immobilized enzymes.
Uses1,3,5-Triisopropylbenzene can be usually used as swelling agent during the synthesis of mesoporous silicas with two-dimensional hexagonal pores,also used as micelle expander in the synthesis of highly ordered mesoporous SBA-15 silica and magnetic mesoporous silica nanoparticles.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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