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Molecule
Benzoic Acid, 4-Heptyl-, 4-Cyanophenyl Ester
CAS: 38690-76-5 · C21H23NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38690-76-5
- Molecular Formula
- C21H23NO2
- Molecular Mass
- 321.42 g/mol
Identifiers
CAS Registry Number
38690-76-5
SMILES
CCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChI Key
ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 4-Heptyl-, 4-Cyanophenyl Ester Synonym
- Benzoic acid, 4-heptyl-, 4-cyanophenyl ester Synonym
- 4-Cyanophenyl 4-heptylbenzoate Synonym
- p′-Cyanophenyl p-heptylbenzoate Synonym
- p-Cyanophenyl p-heptylbenzoate Synonym
- 4′-Cyanophenyl 4-heptylbenzoate Synonym
- ZhK 489 Synonym
- Ro CE 154 Synonym
- 4-Cyanophenyl 4′-n-heptylbenzoate Synonym
- 4-Cyanophenyl 4′-heptylbenzoate Synonym
- L 7CN Synonym
- p-Cyanophenyl p′-heptylbenzoate Synonym
- 4-Heptyl-4′-cyanophenyl benzoate Synonym
- p-Cyanophenyl p-n-heptylbenzoate Synonym
- 7CE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.42 g/mol | CAS Common Chemistry |
| 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 |
| 5.2904 | RDKit | |
| Molar Refractivity | 95.02050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 321.17287897600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 321.42 g/mol. Edit any field — others recompute live.
