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Diheptyl Phthalate
CAS: 3648-21-3 | C22H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3648-21-3
Molecular Formula:
C22H34O4
Molecular Mass:
362.51 g/mol
Names and Synonyms:
Diheptyl Phthalate
1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester
Phthalic acid, diheptyl ester
1,2-Benzenedicarboxylic acid, diheptyl ester
Diheptyl phthalate
Heptyl phthalate
Di-n-heptyl phthalate
Sansocizer DHP
Bis-heptyl phthalate
Identifiers:
SMILES:
CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChI:
InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
Key Properties
Boiling Point
360 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<40 °C
CAS Common Chemistry
Density
0.99 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 | 362.51 g/mol | CAS Common Chemistry |
| 362.5100000000003 g/mol | RDKit | |
| 362.245709568 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.99 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 360 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQCXWCOOWVGKMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <40 °C | CAS Common Chemistry |
| Name | Diheptyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 5.941000000000006 | RDKit |
| Molar Refractivity | 104.52500000000008 | RDKit |
