4-(4-Ethylcyclohexyl)cyclohexanone

C₁₄H₂₄OCAS 150763-13-6208.34 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₁₄H₂₄O
Molar mass: 208.34 g/mol
Exact mass: 208.1827 Da
logP: 3.96Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, P501

Identifiers

CAS number

150763-13-6

SMILES

CCC1CCC(CC1)C2CCC(=O)CC2

InChIKey

ICCIOWLZPJIEBA-UHFFFAOYSA-N

InChI

InChI=1S/C14H24O/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h11-13H,2-10H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.33 (t, J = 7.0 Hz, 4H), 1.86 (q, J = 7.0 Hz, 4H), 1.72 (sext, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 1H), 1.27 (quint, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 48.9, 47.1, 41.0, 40.9, 33.1, 32.9, 31.9, 27.5, 11.8.

[M + H]+

[M + H]+ Calcd for C14H25O 209.1900

[M + Na]+

[M + Na]+ Calcd for C14H24NaO 231.1719

[M − H]−

[M − H]− Calcd for C14H23O 207.1754

Elemental analysis

Anal. Calcd for C14H24O: C, 80.71; H, 11.61.