Allyl cyclohexanepropionate

C₁₂H₂₀O₂CAS 2705-87-5196.29 g/mol

Open in Covalent MOL file

Alkene Ester

Properties

Molecular formula: C₁₂H₂₀O₂
Molar mass: 196.29 g/mol
Exact mass: 196.1463 Da
Density: 0.945–0.95 g/mL
logP: 3.08Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed99.9% of notifiers
H312 Harmful in contact with skin98% of notifiers
H315 Causes skin irritation13% of notifiers
H317 May cause an allergic skin reaction83% of notifiers
H332 Harmful if inhaled84% of notifiers
H400 Very toxic to aquatic life81.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects83.2% of notifiers

Aggregated from 2,014 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

2705-87-5

SMILES

C=CCOC(=O)CCC1CCCCC1

InChIKey

TWXUTZNBHUWMKJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.89 (ddt, J = 16.8, 10.8, 6.8 Hz, 1H), 5.24 (m, J = 16.8, 1.4 Hz, 1H), 5.23 (m, J = 10.8, 1.4 Hz, 1H), 4.70 (d, J = 6.8 Hz, 2H), 2.32 (t, J = 7.0 Hz, 2H), 1.52 (m, J = 7.0 Hz, 2H), 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, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 137.5, 114.9, 68.6, 40.9, 34.4, 33.9, 29.5, 26.9, 25.9.

[M + H]+

[M + H]+ Calcd for C12H21O2 197.1536

[M + Na]+

[M + Na]+ Calcd for C12H20NaO2 219.1356

[M − H]−

[M − H]− Calcd for C12H19O2 195.1391

Elemental analysis

Anal. Calcd for C12H20O2: C, 73.43; H, 10.27.