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Butyl 4-Aminobenzoate
CAS: 94-25-7 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-25-7
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
94-25-7
SMILES
CCCCOC(=O)c1ccc(N)cc1
InChI Key
IUWVALYLNVXWKX-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
Names and Synonyms
- Butyl 4-Aminobenzoate Common Name
- Benzoic acid, 4-amino-, butyl ester Synonym
- Benzoic acid, p-amino-, butyl ester Synonym
- Butamben Synonym
- Butesin Synonym
- Butoform Synonym
- Butyl Keloform Synonym
- Planoform Synonym
- Scuroform Synonym
- Scuroforme Synonym
- Butyl p-aminobenzoate Synonym
- Butyl 4-aminobenzoate Synonym
- n-Butyl p-aminobenzoate Synonym
- p-Aminobenzoic acid butyl ester Synonym
- 4-(Butoxycarbonyl)aniline Synonym
- Butylcaine Synonym
- Butesine Synonym
- p-Aminobenzoic acid n-butyl ester Synonym
- n-Butyl 4-aminobenzoate Synonym
- Butsein Synonym
- NSC 128464 Synonym
- Butambene Synonym
- 4-Aminobenzoic acid butyl ester Synonym
- Hemoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUWVALYLNVXWKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Butyl 4-aminobenzoate | CAS Common Chemistry |
| LogP | 2.2257 | RDKit |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| Molar Refractivity | 56.04490000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
| Boiling Point | 173-174 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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
Related
Related molecules
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