1-(tert-butoxy)-4-ethenylbenzene

• ChemBase ID: 148604
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: CC(C)(C)Oc1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C12H16O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h5-9H,1H2,2-4H3
• InChIKey: GRFNSWBVXHLTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-4-ethenylbenzene
• IUPAC Traditional name: 1-(tert-butoxy)-4-ethenylbenzene
• Synonyms: 4-tert-Butoxystyrene; 4-叔丁氧基苯乙烯

Database IDs

• CAS Number: 95418-58-9
• MDL Number: MFCD00145183
• PubChem SID: 162242779; 24868582
• PubChem CID: 577531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6062362
• LogD (pH = 7.4): 3.6062362
• Log P: 3.6062362
• Molar Refractivity: 56.0131 cm^3
• Polarizability: 21.933382 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38 °C(lit.)
• Boiling Point: 72-73 °C/0.1 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Contains: 200 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHC6H4OC(CH3)3

DETAILS

Sigma Aldrich - 455644

Packaging
50 mL in poly bottle