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

• ChemBase ID: 73795
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: C=CCc1c(cccc1)C
• Canonical SMILES: C=CCc1ccccc1C
• InChI: InChI=1S/C10H12/c1-3-6-10-8-5-4-7-9(10)2/h3-5,7-8H,1,6H2,2H3
• InChIKey: SVIHJJUMPAUQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1587-04-8
• MDL Number: MFCD00060911
• PubChem SID: 162038714
• PubChem CID: 15317

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: 17.475256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182.5°C
• Flash Point: 129.2 °F; 54 °C; 54.4°C
• Density: 0.895; 0.895 g/mL at 25 °C
• Refractive Index: n20/D 1.517

Safety Information

• Storage Warning: Flammable/Harmful/Corrosive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• 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 - 706744

Packaging
5 g in glass bottle