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1,2-Benzenedicarboxylic acid, dinonyl ester
CAS: 84-76-4 | C26H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-76-4
Molecular Formula:
C26H42O4
Molecular Mass:
418.62 g/mol
Names and Synonyms:
1,2-Benzenedicarboxylic acid, dinonyl ester
Bisoflex 91
Dinonyl 1,2-benzenedicarboxylate
Dinonyl phthalate
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
Dinonyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-dinonyl ester
Phthalic acid, dinonyl ester
Identifiers:
SMILES:
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
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
Key Properties
Boiling Point
413 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.62 g/mol | CAS Common Chemistry |
| 418.61800000000045 g/mol | RDKit | |
| 418.308309824 g/mol | RDKit | |
| 418.618 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.972 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 413 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DROMNWUQASBTFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Dinonyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| 20 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 7.501400000000008 | RDKit |
| 7.5014 | RDKit | |
| 7.31 | chempirical lib | |
| Molar Refractivity | 122.9930000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib |
Related Molecules
Other compounds with formula C26H42O4
