5-Hexenenitrile

C₆H₉NCAS 5048-19-195.14 g/mol

Open in Covalent MOL file

Alkene Nitrile

Properties

Molecular formula: C₆H₉N
Molar mass: 95.14 g/mol
Exact mass: 95.0735 Da
logP: 1.87Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5048-19-1

SMILES

C=CCCCC#N

InChIKey

UNAQSRLBVVDYGP-UHFFFAOYSA-N

InChI

InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 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), 2.36 (t, J = 7.0 Hz, 2H), 2.04 (q, J = 6.9 Hz, 2H), 1.82 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.5, 119.9, 113.5, 32.4, 25.2, 17.2.

[M + H]+

[M + H]+ Calcd for C6H10N 96.0808

[M + Na]+

[M + Na]+ Calcd for C6H9NNa 118.0627

[M − H]−

[M − H]− Calcd for C6H8N 94.0662

Elemental analysis

Anal. Calcd for C6H9N: C, 75.74; H, 9.53; N, 14.72.