1-tert-butyl-4-ethenylbenzene

• ChemBase ID: 148262
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: CC(C)(C)c1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3
• InChIKey: QEDJMOONZLUIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-ethenylbenzene
• IUPAC Traditional name: 1-tert-butyl-4-ethenylbenzene
• Synonyms: 4-tert-Butylstyrene; 1-tert-butyl-4-vinylbenzene; 4-叔丁基苯乙烯

Database IDs

• CAS Number: 1746-23-2
• EC Number: 217-126-9
• MDL Number: MFCD00065126
• Beilstein Number: 1903714
• PubChem SID: 162242438; 24874381
• PubChem CID: 15627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.255004
• LogD (pH = 7.4): 4.255004
• Log P: 4.255004
• Molar Refractivity: 54.4102 cm^3
• Polarizability: 21.245014 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38 - -36°C; -38°C
• Boiling Point: 219°C; 91-92 °C/9 mmHg(lit.)
• Flash Point: 177.8 °F; 80°C(176°F); 81 °C
• Density: 0.875 g/mL at 25 °C(lit.); 0.884
• Refractive Index: 1.5250; n20/D 1.526(lit.)
• Hydrophobicity(logP): 4.692

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 93%; 94%, stab. with 50 ppm 4-tert-butylcatechol; 95%
• Contains: ≤100 ppm tert-butylcatechol as inhibitor
• Linear Formula: (CH3)3CC6H4CH=CH2

DETAILS

Sigma Aldrich - 523933

Packaging
1 L in poly bottle
250 mL in poly bottle