Back to Search
Molecule
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
Identifiers
CAS Registry Number
84-76-4
SMILES
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
InChI Key
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
Names and Synonyms
- 1,2-Benzenedicarboxylic acid, dinonyl ester Synonym
- Bisoflex 91 Synonym
- Dinonyl 1,2-benzenedicarboxylate Synonym
- Dinonyl phthalate Synonym
- Di-n-nonyl phthalate Synonym
- Unimoll DN Synonym
- Bisoflex DNP Synonym
- Dinonyl o-phthalate Synonym
- Phthalic anhydride diester with Linevol 9 Synonym
- Synplast 9P-N Synonym
- 1,2-Dinonyl benzene-1,2-dicarboxylate Synonym
- Dinonyl Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1,2-dinonyl ester Synonym
- Phthalic acid, dinonyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.62 g/mol | CAS Common Chemistry |
| 418.61800000000045 g/mol | RDKit | |
| 418.618 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.972 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 418.308309824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 418.62 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
