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Molecule
Didecyl Phthalate
CAS: 84-77-5 · C28H46O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-77-5
- Molecular Formula
- C28H46O4
- Molecular Mass
- 446.67 g/mol
Identifiers
CAS Registry Number
84-77-5
SMILES
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
InChI Key
PGIBJVOPLXHHGS-UHFFFAOYSA-N
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
Names and Synonyms
- Didecyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1,2-didecyl ester Synonym
- Phthalic acid, didecyl ester Synonym
- 1,2-Benzenedicarboxylic acid, didecyl ester Synonym
- Didecyl phthalate Synonym
- Di-n-decyl phthalate Synonym
- Decyl phthalate Synonym
- Vinycizer 105 Synonym
- Bis(n-decyl)phthalate Synonym
- NSC 15319 Synonym
- DDP Synonym
- Dicapryl phthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.67 g/mol | CAS Common Chemistry |
| 446.6720000000005 g/mol | RDKit | |
| 446.672 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9675 g/cm3 @ 20 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 8.281600000000006 | RDKit |
| 8.2816 | RDKit | |
| 8.09 | chempirical lib | |
| Molar Refractivity | 132.22700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 446.33960995199993 g/mol | RDKit |
| Boiling Point | 261 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 446.67 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
