Di-n-octyl phthalate

C₂₄H₃₈O₄CAS 117-84-0390.56 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₂₄H₃₈O₄
Molar mass: 390.56 g/mol
Exact mass: 390.2770 Da
Density: 0.978 g/mL (at 20 °C)
Melting point: −25 °C
Boiling point: 220 °C (at 4 Torr)
Water solubility: 22 µg/L (25 °C)
logP: 6.72Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 16

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child41.3% of notifiers

Aggregated from 63 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

117-84-0

SMILES

CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

InChIKey

MQIUGAXCHLFZKX-UHFFFAOYSA-N

InChI

InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.17 (dd, J = 7.7, 1.6 Hz, 2H), 7.67 (dd, J = 7.7, 1.6 Hz, 2H), 4.37 (t, J = 7.0 Hz, 4H), 1.79 (quint, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 0.86 (t, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 132.7, 131.2, 129.4, 67.9, 32.5, 30.0, 30.0, 29.9, 26.5, 23.1, 14.0.

[M + H]+

[M + H]+ Calcd for C24H39O4 391.2843

[M + Na]+

[M + Na]+ Calcd for C24H38NaO4 413.2662

[M − H]−

[M − H]− Calcd for C24H37O4 389.2697

Elemental analysis

Anal. Calcd for C24H38O4: C, 73.81; H, 9.81.