1-methyl-3-(prop-2-en-1-yl)benzene

• ChemBase ID: 73806
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: C=CCc1cc(ccc1)C
• Canonical SMILES: C=CCc1cccc(c1)C
• InChI: InChI=1S/C10H12/c1-3-5-10-7-4-6-9(2)8-10/h3-4,6-8H,1,5H2,2H3
• InChIKey: JVQAREFZPKBHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3333-20-8
• MDL Number: MFCD01319553
• PubChem SID: 162038725
• PubChem CID: 523709

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.585238
• LogD (pH = 7.4): 3.585238
• Log P: 3.585238
• Molar Refractivity: 45.3865 cm^3
• Polarizability: 17.475092 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/11 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.873 g/mL at 25 °C
• Refractive Index: n20/D 1.511

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 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 - 706736

Packaging
5 g in glass bottle