Allyl heptanoate

C₁₀H₁₈O₂CAS 142-19-8170.25 g/mol

Open in Covalent MOL file

Alkene Ester

Properties

Molecular formula: C₁₀H₁₈O₂
Molar mass: 170.25 g/mol
Exact mass: 170.1307 Da
Density: 0.88–0.885 g/mL
Boiling point: 209–210 °C
logP: 2.69Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Hazards

Danger

H301 Toxic if swallowed14.6% of notifiers
H302+H312 Harmful if swallowed or in contact with skin17.1% of notifiers
H302 Harmful if swallowed85.4% of notifiers
H311 Toxic in contact with skin79.9% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation62.5% of notifiers
H319 Causes serious eye irritation74.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure53.7% of notifiers
H400 Very toxic to aquatic life58.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects69.1% of notifiers
H412 Harmful to aquatic life with long lasting effects15% of notifiers

Aggregated from 2,608 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, P501

Identifiers

CAS number

142-19-8

SMILES

C=CCOC(=O)CCCCCC

InChIKey

SJWKGDGUQTWDRV-UHFFFAOYSA-N

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

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 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 137.5, 114.9, 68.6, 36.6, 32.2, 29.4, 25.1, 23.1, 14.0.

[M + H]+

[M + H]+ Calcd for C10H19O2 171.1380

[M + Na]+

[M + Na]+ Calcd for C10H18NaO2 193.1199

[M − H]−

[M − H]− Calcd for C10H17O2 169.1234

Elemental analysis

Anal. Calcd for C10H18O2: C, 70.55; H, 10.66.