Decyl decanoate

C₂₀H₄₀O₂CAS 1654-86-0312.54 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₂₀H₄₀O₂
Molar mass: 312.54 g/mol
Exact mass: 312.3028 Da
Density: 0.8586 g/mL (at 20 °C)
Melting point: 9.7 °C
Boiling point: 219–219.4 °C (at 15 Torr)
logP: 6.81Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 17

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1654-86-0

SMILES

CCCCCCCCCCOC(=O)CCCCCCCCC

InChIKey

XAKXZZPEUKNHMA-UHFFFAOYSA-N

InChI

InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/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 (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), 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, 30.0, 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 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.