Cetyl palmitate

C₃₂H₆₄O₂CAS 540-10-3480.86 g/mol

Properties

Molecular formula: C₃₂H₆₄O₂
Molar mass: 480.86 g/mol
Exact mass: 480.4906 Da
Melting point: 54 °C
Boiling point: 451 °C
logP: 11.49Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 29

Hazards

Not classified as hazardous under GHS by 217 ECHA notifiers. Aggregated from 217 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

540-10-3

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

InChIKey

PXDJXZJSCPSGGI-UHFFFAOYSA-N

InChI

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

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), 2.32 (t, J = 7.0 Hz, 2H), 1.67 (quint, 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), 1.27 (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), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 68.3, 36.6, 32.5, 32.5, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 30.0, 30.0, 30.0, 29.9, 29.7, 26.5, 25.1, 23.1, 23.1, 14.0, 14.0.

[M + H]+

[M + H]+ Calcd for C32H65O2 481.4979

[M + Na]+

[M + Na]+ Calcd for C32H64NaO2 503.4799

[M − H]−

[M − H]− Calcd for C32H63O2 479.4834

Elemental analysis

Anal. Calcd for C32H64O2: C, 79.93; H, 13.42.