Dinonyl phthalate

C26H42O4CAS 84-76-4418.62 g/mol

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Ester

Properties

Molecular formula
C26H42O4
Molar mass
418.62 g/mol
Exact mass
418.3083 Da
Density
0.972 g/mL (at 20 °C)
Melting point
below 25 °C
Boiling point
413 °C
Flash point
215.6 °C
Water solubility
insoluble
logP
7.50Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
18

Hazards

Warning
Irritant (GHS07)

Aggregated from 23 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
84-76-4
SMILES
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
InChIKey
DROMNWUQASBTFM-UHFFFAOYSA-N
InChI
InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
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), 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, 30.3, 30.0, 30.0, 29.9, 26.5, 23.1, 14.0.
[M + H]+
[M + H]+ Calcd for C26H43O4 419.3156
[M + Na]+
[M + Na]+ Calcd for C26H42NaO4 441.2975
[M − H]−
[M − H]− Calcd for C26H41O4 417.3010
Elemental analysis
Anal. Calcd for C26H42O4: C, 74.60; H, 10.11.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 1,2-Benzenedicarboxylic acid, 1,2-dinonyl ester
  • Phthalic acid, dinonyl ester
  • 1,2-Benzenedicarboxylic acid, dinonyl ester
  • Bisoflex 91
  • Dinonyl 1,2-benzenedicarboxylate
  • Di-n-nonyl phthalate
  • Unimoll DN
  • Bisoflex DNP
  • Dinonyl o-phthalate
  • Phthalic anhydride diester with Linevol 9
  • Synplast 9P-N
  • 1,2-Dinonyl benzene-1,2-dicarboxylate

Work with Dinonyl phthalate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Di-n-octyl phthalate117-84-0100 % similar Diheptyl phthalate3648-21-3100 % similar Dihexyl phthalate84-75-3100 % similar Didecyl phthalate84-77-5100 % similar Dipentyl phthalate131-18-097 % similar Dibutyl phthalate84-74-287 % similar Hexyl salicylate6259-76-378 % similar n-Octyl salicylate6969-49-978 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Maxacalcitol103909-75-7

Elsewhere

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