Allyl amyl glycolate

C₁₀H₁₈O₃CAS 67634-00-8186.25 g/mol

Open in Covalent MOL file

Alkene Ester Ether

Properties

Molecular formula: C₁₀H₁₈O₃
Molar mass: 186.25 g/mol
Exact mass: 186.1256 Da
Density: 0.941 g/mL (at 20 °C)
Flash point: 67.8 °C
Water solubility: < 1 g/L (20 °C)
logP: 1.78Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation93.4% of notifiers

Aggregated from 1,865 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P501

Identifiers

CAS number

67634-00-8

SMILES

C=CCOC(=O)COCCC(C)C

InChIKey

XCWPXUNHSPOFGV-UHFFFAOYSA-N

InChI

InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3

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), 4.29 (s, 2H), 3.45 (t, J = 7.0 Hz, 2H), 1.60 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 137.5, 114.9, 73.1, 69.6, 68.3, 39.8, 24.8, 22.3.

[M + H]+

[M + H]+ Calcd for C10H19O3 187.1329

[M + Na]+

[M + Na]+ Calcd for C10H18NaO3 209.1148

[M − H]−

[M − H]− Calcd for C10H17O3 185.1183

Elemental analysis

Anal. Calcd for C10H18O3: C, 64.49; H, 9.74.