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Molecule
Ethyl 4-(Butylamino)Benzoate
CAS: 94-32-6 · C13H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-32-6
- Molecular Formula
- C13H19NO2
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
94-32-6
SMILES
CCCCNc1ccc(C(=O)OCC)cc1
InChI Key
GTXRSQYDLPYYNW-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3
Names and Synonyms
- Ethyl 4-(Butylamino)Benzoate Synonym
- Benzoic acid, 4-(butylamino)-, ethyl ester Synonym
- Benzoic acid, p-(butylamino)-, ethyl ester Synonym
- Ethyl 4-(butylamino)benzoate Synonym
- Ethyl p-butylaminobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.29999999999995 g/mol | RDKit | |
| 221.3 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTXRSQYDLPYYNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Ethyl 4-(butylamino)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 3.0753000000000013 | RDKit |
| 3.0753 | RDKit | |
| Molar Refractivity | 65.79620000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 221.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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.
External Resources
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MW = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO2.
