(2-methylprop-1-en-1-yl)benzene

• ChemBase ID: 87504
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: CC(=Cc1ccccc1)C
• Canonical SMILES: CC(=Cc1ccccc1)C
• InChI: InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: BTOVVHWKPVSLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylprop-1-en-1-yl)benzene
• IUPAC Traditional name: (2-methyl-1-propenyl)benzene
• Synonyms: (2-Methylprop-1-en-1-yl)benzene; 2-Methyl-1-phenylprop-1-ene; (2-Methylpropenyl)benzene; 2-Methyl-1-phenyl-1-propene; (2-甲基丙烯基)苯; 2-甲基-1-苯基丙烯

Database IDs

• CAS Number: 768-49-0
• EC Number: 212-194-6
• MDL Number: MFCD00008899
• Beilstein Number: 1902046
• PubChem SID: 24857051; 162074544
• PubChem CID: 13030

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3399441
• LogD (pH = 7.4): 3.3399441
• Log P: 3.3399441
• Molar Refractivity: 45.6998 cm^3
• Polarizability: 17.639862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50 to -48°C°C; -50--48 °C(lit.)
• Boiling Point: 187-188 °C(lit.); 187-188°C°C
• Flash Point: 136.4 °F; 58°C°C
• Density: 0.901; 0.901 g/mL at 25 °C(lit.)
• Refractive Index: 1.5390; n20/D 1.539(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• 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: H226-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
• RID/ADR: UN 3295 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: C6H5CH=C(CH3)2

DETAILS

Sigma Aldrich - 282510

Packaging
1 g in glass bottle