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1-(4-Aminophenyl)-1-Butanone
CAS: 1688-71-7 | C10H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1688-71-7
Molecular Formula:
C10H13NO
Molecular Mass:
163.22 g/mol
Names and Synonyms:
1-(4-Aminophenyl)-1-Butanone
1-Butanone, 1-(4-aminophenyl)-
Butyrophenone, 4′-amino-
1-(4-Aminophenyl)-1-butanone
p-Aminobutyrophenone
4′-Aminobutyrophenone
1-(4-Aminophenyl)butan-1-one
4-Aminophenylbutanone
Identifiers:
SMILES:
CCCC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3
Key Properties
Melting Point
84 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| 163.099714036 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYCSOZSEBPZGPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 1-(4-Aminophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.2516000000000007 | RDKit |
| Molar Refractivity | 50.09290000000003 | RDKit |
