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

• ChemBase ID: 73817
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: C=CCc1ccc(cc1)C
• Canonical SMILES: C=CCc1ccc(cc1)C
• InChI: InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3
• InChIKey: WAEOXIOXMKNFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-methyl-4-(prop-2-en-1-yl)benzene
• Synonyms: 1-Allyl-4-methylbenzene; 4-Allyltoluene; 3-(4-Methylphenyl)prop-1-ene; 4-Allyltoluene; 1-烯丙基-4-甲苯; 4-烯丙基甲苯

Database IDs

• CAS Number: 3333-13-9
• EC Number: 222-063-5
• MDL Number: MFCD00048186
• PubChem SID: 162038736
• PubChem CID: 76851

CALCULATED PROPERTIES

• Log P: 3.585238
• Molar Refractivity: 45.3865 cm^3
• Polarizability: 17.475061 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.585238
• LogD (pH = 7.4): 3.585238

PROPERTIES

Physical Property

• Flash Point: 129.2 °F; 54 °C
• Density: 0.865 g/mL at 25 °C
• Refractive Index: n20/D 1.509

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12

DETAILS

Sigma Aldrich - 706728

Packaging
5 g in glass bottle