3-Methylstyrene

C₉H₁₀CAS 100-80-1118.18 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: −86.3 °C
Boiling point: 172 °C
Flash point: 51 °C (closed cup)
Water solubility: 89 mg/L (25 °C)
logP: 2.64Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways97.4% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation97.4% of notifiers
H332 Harmful if inhaled96.7% of notifiers
H335 May cause respiratory irritation31.4% of notifiers
H400 Very toxic to aquatic life68% of notifiers
H410 Very toxic to aquatic life with long lasting effects68% of notifiers

Aggregated from 153 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

100-80-1

SMILES

C=Cc1cccc(C)c1

InChIKey

JZHGRUMIRATHIU-UHFFFAOYSA-N

InChI

InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/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 7.24 (t, J = 1.6 Hz, 1H), 7.22 (m, J = 7.7 Hz, 1H), 7.21 (m, J = 7.7, 1.6 Hz, 1H), 7.08 (dt, 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 137.7, 137.4, 135.8, 128.4, 128.3, 126.8, 123.2, 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.