1,3,5-tris(propan-2-yl)benzene

• ChemBase ID: 111484
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(C)c1cc(cc(c1)C(C)C)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1)C(C)C)C(C)C)C
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(propan-2-yl)benzene
• IUPAC Traditional name: 1,3,5-triisopropylbenzene
• Synonyms: 1,3,5-TRIISOPROPYLBENZENE; 1,3,5-Triisopropylbenzene; 1,3,5-tris(propan-2-yl)benzene; 1,3,5-三异丙基苯

Database IDs

• CAS Number: 717-74-8
• EC Number: 211-941-3
• MDL Number: MFCD00008890
• Beilstein Number: 1862750
• PubChem SID: 24889599; 24849901; 162096854
• PubChem CID: 12860

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7082734
• LogD (pH = 7.4): 5.7082734
• Log P: 5.7082734
• Molar Refractivity: 68.6304 cm^3
• Polarizability: 26.76624 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143 - 146°C; -7°C
• Boiling Point: 232-236 °C(lit.); 235-237°C
• Flash Point: 188.6 °F; 86°C(186°F); 87 °C
• Density: 0.845 g/mL at 25 °C(lit.); 0.854
• Refractive Index: 1.4880; n20/D 1.488; n20/D 1.488(lit.)
• Hydrophobicity(logP): 6.423

Safety Information

• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%
• Grade: purum
• Linear Formula: C6H3[CH(CH3)2]3

DETAILS

MP Biomedicals - 05219463

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161004

Packaging
100 g in glass bottle