1-methyl-4-(prop-1-en-2-yl)benzene

• ChemBase ID: 148213
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: Cc1ccc(cc1)C(=C)C
• Canonical SMILES: Cc1ccc(cc1)C(=C)C
• InChI: InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
• InChIKey: MMSLOZQEMPDGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-methyl-4-(prop-1-en-2-yl)benzene
• Synonyms: p,α-Dimethylstyrene; 2-(p-Tolyl)propene; 2-(4-Methylphenyl)propene; alpha,4-Dimethylstyrene, stab. with 4-tert-butylcatechol; 对-α-二甲基苏合香烯; alpha,4-二甲基苯乙烯, 4-叔丁基邻苯二酚作稳定剂

Database IDs

• CAS Number: 1195-32-0
• EC Number: 214-795-9
• MDL Number: MFCD00036510
• PubChem SID: 24901487; 162242390
• PubChem CID: 62385
• FEMA ID: 3144
• Council of Europe Number: 2260
• Flavis Number: 1.01

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.522764
• LogD (pH = 7.4): 3.522764
• Log P: 3.522764
• Molar Refractivity: 45.0675 cm^3
• Polarizability: 17.554958 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -28 °C(lit.)
• Boiling Point: 186-189 °C(lit.); 186-189°C
• Flash Point: 143.6 °F; 62 °C; 63°C(145°F)
• Density: 0.872; 0.904 g/mL at 25 °C(lit.)
• Refractive Index: 1.5090; n20/D 1.535(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P280G-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: ≥98%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3C6H4C(CH3)=CH2

DETAILS

Sigma Aldrich - W314404

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle