Jasmone

C₁₁H₁₆OCAS 488-10-8164.25 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₁₁H₁₆O
Molar mass: 164.25 g/mol
Exact mass: 164.1201 Da
Density: 0.9466 g/mL (at 15 °C)
Boiling point: 258 °C
Flash point: 107 °C (closed cup)
Water solubility: slightly soluble
logP: 3.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation13.4% of notifiers
H319 Causes serious eye irritation13.4% of notifiers

Aggregated from 1,906 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

488-10-8

SMILES

CC/C=CCC1=C(C)CCC1=O

InChIKey

XMLSXPIVAXONDL-UHFFFAOYSA-N

InChI

InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.48 (m, J = 16.8, 6.8 Hz, 1H), 5.48 (m, J = 16.8, 6.8 Hz, 1H), 2.81 (d, J = 6.8 Hz, 2H), 2.79 (t, J = 7.0 Hz, 2H), 2.47 (t, J = 7.0 Hz, 2H), 2.04 (quint, J = 7.0 Hz, 2H), 1.71 (s, 3H), 0.96 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 209.3, 145.0, 133.8, 130.7, 130.7, 36.8, 36.7, 33.4, 26.3, 17.2, 13.7.

[M + H]+

[M + H]+ Calcd for C11H17O 165.1274

[M + Na]+

[M + Na]+ Calcd for C11H16NaO 187.1093

[M − H]−

[M − H]− Calcd for C11H15O 163.1128

Elemental analysis

Anal. Calcd for C11H16O: C, 80.44; H, 9.82.