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Molecule
Benzoic Acid, 4-Propyl-, 4-Pentylphenyl Ester
CAS: 50649-60-0 · C21H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50649-60-0
- Molecular Formula
- C21H26O2
- Molecular Mass
- 310.44 g/mol
Identifiers
CAS Registry Number
50649-60-0
SMILES
CCCCCc1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChI Key
WNBFPAKRCJNBBS-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
Names and Synonyms
- Benzoic Acid, 4-Propyl-, 4-Pentylphenyl Ester Synonym
- Benzoic acid, 4-propyl-, 4-pentylphenyl ester Synonym
- p-Pentylphenyl p-propylbenzoate Synonym
- (4-Pentylphenyl) 4-propylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.44 g/mol | CAS Common Chemistry |
| 310.43699999999995 g/mol | RDKit | |
| 310.437 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)CCCCC)C2=CC=C(C=C2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNBFPAKRCJNBBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-propyl-, 4-pentylphenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.5910000000000055 | RDKit |
| 5.591 | RDKit | |
| Molar Refractivity | 95.06650000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 310.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 310.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O2.
