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Didecyl Phthalate
CAS: 84-77-5 | C28H46O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-77-5
Molecular Formula:
C28H46O4
Molecular Mass:
446.67 g/mol
Names and Synonyms:
Didecyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-didecyl ester
Phthalic acid, didecyl ester
1,2-Benzenedicarboxylic acid, didecyl ester
Didecyl phthalate
Di-n-decyl phthalate
Decyl phthalate
Vinycizer 105
Bis(n-decyl)phthalate
NSC 15319
DDP
Dicapryl phthalate
Identifiers:
SMILES:
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
InChI:
InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
Key Properties
Boiling Point
261 °C @ Press: 5 Torr
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 | 446.67 g/mol | CAS Common Chemistry |
| 446.6720000000005 g/mol | RDKit | |
| 446.33960995199993 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9675 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 261 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGIBJVOPLXHHGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Didecyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 8.281600000000006 | RDKit |
| Molar Refractivity | 132.22700000000006 | RDKit |
