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Molecule
Dihexyl Phthalate
CAS: 84-75-3 · C20H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-75-3
- Molecular Formula
- C20H30O4
- Molecular Mass
- 334.46 g/mol
Identifiers
CAS Registry Number
84-75-3
SMILES
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChI Key
KCXZNSGUUQJJTR-UHFFFAOYSA-N
InChI
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
Names and Synonyms
- Dihexyl Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1,2-dihexyl ester Synonym
- Phthalic acid, dihexyl ester Synonym
- 1,2-Benzenedicarboxylic acid, dihexyl ester Synonym
- Dihexyl phthalate Synonym
- Di-n-hexyl phthalate Synonym
- Bis(n-hexyl) phthalate Synonym
- Jayflex DHP Synonym
- NSC 4817 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -58 °C | CAS Common Chemistry |
| Name | Dihexyl phthalate | CAS Common Chemistry |
| Molecular Mass | 334.46 g/mol | CAS Common Chemistry |
| 334.45600000000024 g/mol | RDKit | |
| 334.456 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.995 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCC)C=1C=CC=CC1C(=O)OCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCXZNSGUUQJJTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 5.160800000000005 | RDKit |
| 5.1608 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 95.29100000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 334.21440944 g/mol | RDKit |
| Boiling Point | 210 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 334.46 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O4.
