2-Methylstyrene

C₉H₁₀CAS 611-15-4118.18 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₉H₁₀
Molar mass: 118.18 g/mol
Exact mass: 118.0783 Da
Density: 0.91 g/mL
Melting point: −69 °C
Boiling point: 170 °C
Flash point: 58 °C (closed cup)
Water solubility: 90 mg/L
logP: 2.64Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Warning

H332 Harmful if inhaledAcute toxicity, inhalation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 601-028-00-1), via PubChem.

Precautionary statements

P261, P271, P273, P304+P340, P317, P391, P501

Identifiers

CAS number

611-15-4

SMILES

C=Cc1ccccc1C

InChIKey

NVZWEEGUWXZOKI-UHFFFAOYSA-N

InChI

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.15 (m, J = 7.7, 1.6 Hz, 1H), 7.15 (m, J = 7.7, 1.6 Hz, 1H), 7.12 (m, J = 7.7, 1.6 Hz, 1H), 6.63 (dd, J = 16.8, 10.8 Hz, 1H), 5.61 (dd, J = 16.8, 1.4 Hz, 1H), 5.18 (dd, J = 10.8, 1.4 Hz, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.2, 135.8, 135.4, 129.1, 127.6, 126.0, 125.5, 112.3, 19.8.

[M + H]+

[M + H]+ Calcd for C9H11 119.0855

[M + Na]+

[M + Na]+ Calcd for C9H10Na 141.0675

[M − H]−

[M − H]− Calcd for C9H9 117.0710

Elemental analysis

Anal. Calcd for C9H10: C, 91.47; H, 8.53.