Octadecyl acetate

C₂₀H₄₀O₂CAS 822-23-1312.54 g/mol

Properties

Molecular formula: C₂₀H₄₀O₂
Molar mass: 312.54 g/mol
Exact mass: 312.3028 Da
Melting point: 34.5 °C
Boiling point: 172.4 °C (at 1.5 Torr)
logP: 6.81Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 17

Hazards

Not classified as hazardous under GHS by 104 ECHA notifiers. Aggregated from 104 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

822-23-1

SMILES

CCCCCCCCCCCCCCCCCCOC(C)=O

InChIKey

OIZXRZCQJDXPFO-UHFFFAOYSA-N

InChI

InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/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 (t, J = 7.0 Hz, 2H), 2.05 (s, 3H), 1.67 (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), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 68.0, 32.5, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 30.0, 29.9, 26.5, 23.1, 20.3, 14.0.

[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.