Back to Search
Molecule
4-Cyanophenyl 4-Butylbenzoate
CAS: 38690-77-6 · C18H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38690-77-6
- Molecular Formula
- C18H17NO2
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
38690-77-6
SMILES
CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChI Key
XQRFASOUJIKXRE-UHFFFAOYSA-N
InChI
InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
Names and Synonyms
- 4-Cyanophenyl 4-Butylbenzoate Synonym
- Benzoic acid, 4-butyl-, 4-cyanophenyl ester Synonym
- p-Cyanophenyl p′-butylbenzoate Synonym
- p-Cyanophenyl p-butylbenzoate Synonym
- 4-Cyanophenyl 4-butylbenzoate Synonym
- p′-Cyanophenyl p-butylbenzoate Synonym
- 4′-Cyanophenyl 4-butylbenzoate Synonym
- 4-Cyanophenyl 4′-butylbenzoate Synonym
- ZhK 487 Synonym
- p-Cyanophenyl p-n-butylbenzoate Synonym
- 4-BEB-C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.339 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC(=O)C2=CC=C(C=C2)CCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQRFASOUJIKXRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | 4-Cyanophenyl 4-butylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 4.120080000000003 | RDKit |
| 4.1201 | RDKit | |
| Molar Refractivity | 81.16950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 279.12592878400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 279.34 g/mol. Edit any field — others recompute live.
