2-ethenyl-1,3,5-trimethylbenzene

• ChemBase ID: 149315
• Molecular Formular: C11H14
• Molecular Mass: 146.22886
• Monoisotopic Mass: 146.10955045
• SMILES: Cc1cc(c(c(c1)C)C=C)C
• Canonical SMILES: C=Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3
• InChIKey: PDELBHCVXBSVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-ethenyl-1,3,5-trimethylbenzene
• Synonyms: Vinylmesitylene; 2,4,6-Trimethylstyrene; 2,4,6-三甲基苯乙烯

Database IDs

• CAS Number: 769-25-5
• EC Number: 212-205-4
• MDL Number: MFCD00008613
• Beilstein Number: 1904365
• PubChem SID: 24855435; 162243483
• PubChem CID: 13036

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.250212
• LogD (pH = 7.4): 4.250212
• Log P: 4.250212
• Molar Refractivity: 50.8679 cm^3
• Polarizability: 19.234743 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208-209°C; 209 °C(lit.)
• Flash Point: 167 °F; 75 °C; 75°C(167°F)
• Density: 0.906 g/mL at 25 °C(lit.); 0.908
• Refractive Index: 1.5320; n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95%, stab. with 500ppm 4-tert-butylcatechol
• Contains: <0.05% tert-butylcatechol as inhibitor
• Linear Formula: (CH3)3C6H2CH=CH2

DETAILS

Sigma Aldrich - 259780

Packaging
5 g in glass bottle