Ethyl stearate

C₂₀H₄₀O₂CAS 111-61-5312.54 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₂₀H₄₀O₂
Molar mass: 312.54 g/mol
Exact mass: 312.3028 Da
Density: 0.88–0.9 g/mL
Melting point: 33 °C
Boiling point: 199 °C
logP: 6.81Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 17

Hazards

Warning

H315 Causes skin irritation99.3% of notifiers
H319 Causes serious eye irritation99.3% of notifiers
H335 May cause respiratory irritation39.9% of notifiers

Aggregated from 138 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

111-61-5

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC

InChIKey

MVLVMROFTAUDAG-UHFFFAOYSA-N

InChI

InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.08 (q, J = 7.0 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), 1.27 (m, 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), 1.27 (m, 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), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.26 (t, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 61.1, 36.6, 32.5, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 30.0, 29.7, 25.1, 23.1, 14.0, 13.6.

[M + H]+

[M + H]+ Calcd for C20H41O2 313.3101

[M + Na]+

[M + Na]+ Calcd for C20H40NaO2 335.2921

[M − H]−

[M − H]− Calcd for C20H39O2 311.2956

Elemental analysis

Anal. Calcd for C20H40O2: C, 76.86; H, 12.90.