Phenylpropene

C₉H₁₀CAS 300-57-2118.18 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₉H₁₀
Molar mass: 118.18 g/mol
Exact mass: 118.0783 Da
Density: 0.893 g/mL (at 20 °C)
Melting point: −40 °C
Boiling point: 156 °C
logP: 2.42Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor98.8% of notifiers
H304 May be fatal if swallowed and enters airways97.6% of notifiers

Aggregated from 84 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

300-57-2

SMILES

C=CCc1ccccc1

InChIKey

HJWLCRVIBGQPNF-UHFFFAOYSA-N

InChI

InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 5.70 (ddt, J = 16.8, 10.8, 6.8 Hz, 1H), 5.03 (dd, J = 16.8, 1.4 Hz, 1H), 4.97 (dd, J = 10.8, 1.4 Hz, 1H), 3.40 (d, J = 6.8 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.1, 140.5, 128.3, 127.8, 125.6, 113.5, 39.3.

[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.