1,3,5-triethylbenzene

• ChemBase ID: 149996
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCc1cc(cc(c1)CC)CC
• Canonical SMILES: CCc1cc(CC)cc(c1)CC
• InChI: InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3
• InChIKey: WJYMPXJVHNDZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triethylbenzene
• IUPAC Traditional name: 1,3,5-triethylbenzene
• Synonyms: 1,3,5-Triethylbenzene; 1,3,5-triethylbenzene; 1,3,5-三乙基苯

Database IDs

• CAS Number: 102-25-0
• EC Number: 203-017-3
• MDL Number: MFCD00009261
• Beilstein Number: 2039481
• PubChem SID: 24847545; 24855335; 162244158; 24889359
• PubChem CID: 7602

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.847216
• LogD (pH = 7.4): 4.847216
• Log P: 4.847216
• Molar Refractivity: 54.9846 cm^3
• Polarizability: 21.228254 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Boiling Point: 215 °C(lit.); 215°C
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F)
• Density: 0.862; 0.862 g/mL at 25 °C(lit.)
• Refractive Index: 1.495; n20/D 1.495(lit.); n20/D 1.496
• Hydrophobicity(logP): 5.226

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H413; H400-H410-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97%; ≥97.0% (GC); 90%; 95%
• Grade: purum; technical grade
• Linear Formula: C6H3(C2H5)3

DETAILS

Sigma Aldrich - 253863

Packaging
25 g in glass bottle

Sigma Aldrich - 132071

Packaging
5, 25 g in glass bottle