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Dicyclohexyl Phthalate
CAS: 84-61-7 | C20H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-61-7
Molecular Formula:
C20H26O4
Molecular Mass:
330.42 g/mol
Names and Synonyms:
Dicyclohexyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-dicyclohexyl ester
Phthalic acid, dicyclohexyl ester
1,2-Benzenedicarboxylic acid, dicyclohexyl ester
HF 191
Dicyclohexyl phthalate
Ergoplast FDC
Unimoll 66
Howflex CP
Morflex 150
Edenol DCHP
DCHP
NSC 6101
Uniplex 250
Identifiers:
SMILES:
O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChI:
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
Key Properties
Boiling Point
222-228 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
66 °C
CAS Common Chemistry
Density
1.38 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 | 330.42 g/mol | CAS Common Chemistry |
| 330.4240000000002 g/mol | RDKit | |
| 330.183109312 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.383 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 222-228 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCCCC1)C=2C=CC=CC2C(=O)OC3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOWAEIGWURALJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | Dicyclohexyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 4.665600000000004 | RDKit |
| Molar Refractivity | 91.01900000000006 | RDKit |
