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Benzoic Acid, 4-Heptyl-, 4-Cyanophenyl Ester
CAS: 38690-76-5 | C21H23NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38690-76-5
Molecular Formula:
C21H23NO2
Molecular Mass:
321.42 g/mol
Names and Synonyms:
Benzoic Acid, 4-Heptyl-, 4-Cyanophenyl Ester
Benzoic acid, 4-heptyl-, 4-cyanophenyl ester
4-Cyanophenyl 4-heptylbenzoate
p′-Cyanophenyl p-heptylbenzoate
p-Cyanophenyl p-heptylbenzoate
4′-Cyanophenyl 4-heptylbenzoate
ZhK 489
Ro CE 154
4-Cyanophenyl 4′-n-heptylbenzoate
4-Cyanophenyl 4′-heptylbenzoate
L 7CN
p-Cyanophenyl p′-heptylbenzoate
4-Heptyl-4′-cyanophenyl benzoate
p-Cyanophenyl p-n-heptylbenzoate
7CE
Identifiers:
SMILES:
CCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChI:
InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
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 | 321.42 g/mol | CAS Common Chemistry |
| 321.17287897600005 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC(=O)C2=CC=C(C=C2)CCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWAUTNYPKHVAEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-heptyl-, 4-cyanophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 5.290380000000005 | RDKit |
| Molar Refractivity | 95.02050000000004 | RDKit |
