1,3,5-Triisopropylbenzene - ≥95% , CAS No.717-74-8

CAS: 717-74-8 Cat. No.: T106622 Molecular Weight: 204.35 Beilstein Registry Number: 1862750 EC Number: 211-941-3 PubChem CID: 12860

GRADE & PURITY ≥95%

Synonyms

DTXSID4041232 | Benzene, 1,3,5-triisopropyl- | 1,3,5-tri(propan-2-yl)benzene | 2,4,6-Triisopropylbenzene | 1,3,5-tris(propan-2-yl)benzene | 1,3,5-TRIISOPROPYLBENZENE | MFCD00008890 | 1,3,5-tris(1-methylethyl)benzene | Benzene, 1,3,5-tris(1-methylethyl)- |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

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.

Specifications

Synonyms

DTXSID4041232 | Benzene, 1, 3, 5-triisopropyl- | 1, 3, 5-tri(propan-2-yl)benzene | 2, 4, 6-Triisopropylbenzene | 1, 3, 5-tris(propan-2-yl)benzene | 1, 3, 5-TRIISOPROPYLBENZENE | MFCD00008890 | 1, 3, 5-tris(1-methylethyl)benzene | Benzene, 1, 3, 5-tris(1-methylethyl)- |

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488181748
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181748
• Canonical Smiles: CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C
• IUPAC Name: 1,3,5-tri(propan-2-yl)benzene
• InChIKey: VUMCUSHVMYIRMB-UHFFFAOYSA-N
• INCHI: 1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3
• Isomeric SMILES: CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C
• WGK Germany: 2
• PubChem CID: 12860
• Molecular Weight: 204.35
• Beilstein: 1862750
• Reaxy-Rn: 1862750

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Immiscible with water.
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 86℃
• Boil Point(°C): 235°C
• Melt Point(°C): -7°C
• Molecular Weight: 204.350 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 204.188 Da
• Monoisotopic Mass: 204.188 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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