1-Methyl-3-ethenylbenzene

• CAS: 100-80-1
• Catalog Number: ACM100801
• Category: Polymer/Macromolecule
• Molecular Weight: 118.18g/mol
• Molecular Formula: CH3C6H4CH=CH2;C9H10;C9H10
• Description: COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
• IUPAC Name: 1-ethenyl-3-methylbenzene
• Canonical SMILES: CC1=CC(=CC=C1)C=C
• InChI: InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
• InChI Key: JZHGRUMIRATHIU-UHFFFAOYSA-N
• Boiling Point: 164.0 °C;170 °C;172 °C
• Melting Point: -86.3 °C;-86.3 °C
• Flash Point: 60 °C
• Density: 0.9076 g/cu cm at 25 °C;Relative density (water = 1): 0.91
• Solubility: 7.53e-04 M;In water, 89.0 mg/L at 25 °C;Insoluble in water;Soluble in ethanol, ether, benzene
• Color/Form: Liquid
• Complexity: 94.2
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and irritating vapors.
• EC Number: 202-889-2
• Exact Mass: 118.07825g/mol
• Formal Charge: 0
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 9
• ICSC Number: 0734
• LogP: log Kow = 3.44 (est);3.580
• Monoisotopic Mass: 118.07825g/mol
• Other Experimental: Henry's Law constant = 2.97X10-3 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 3.12X10-11 cu cm/molec-sec at 25 °C (est)
• Refractive Index: Index of refraction: 1.5411 at 25 °C/D
• Rotatable Bond Count: 1
• Stability: Stable under recommended storage conditions. Contains the following stabilizer(s): 3,5-Di-tert-butylpyrocatechol (0.1 %)
• UNII: FFK4I9430G
• UN Number: 2618
• Vapor Density: Relative vapor density (air = 1): 4.1
• Vapor Pressure: 1.70 mmHg;1.70 mm Hg at 25 °C
• XLogP3: 3.6

Custom Q&A

What is the molecular formula of 1-Methyl-3-ethenylbenzene?

The molecular formula is C9H10.

What is the molecular weight of 1-Methyl-3-ethenylbenzene?

The molecular weight is 118.18 g/mol.

What is the IUPAC name of 1-Methyl-3-ethenylbenzene?

The IUPAC name is 1-ethenyl-3-methylbenzene.

What is the InChI of 1-Methyl-3-ethenylbenzene?

The InChI is InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3.

What is the InChIKey of 1-Methyl-3-ethenylbenzene?

The InChIKey is JZHGRUMIRATHIU-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Methyl-3-ethenylbenzene?

The canonical SMILES is CC1=CC(=CC=C1)C=C.

What is the CAS number of 1-Methyl-3-ethenylbenzene?

The CAS number is 100-80-1.

What is the UNII of 1-Methyl-3-ethenylbenzene?

The UNII is FFK4I9430G.

What is the XLogP3 value of 1-Methyl-3-ethenylbenzene?

The XLogP3 value is 3.6.

What is the topological polar surface area of 1-Methyl-3-ethenylbenzene?

The topological polar surface area is 0Ų.