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3-Amino-5,5-Dimethyl-2-Cyclohexen-1-One
CAS: 873-95-0 | C8H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-95-0
Molecular Formula:
C8H13NO
Molecular Weight:
139.19799999999998 g/mol
Names and Synonyms:
3-Amino-5,5-Dimethyl-2-Cyclohexen-1-One
NSC 176345
3-Amino-5,5-dimethylcyclohex-2-enone
3-Amino-1,1-dimethyl-3-cyclohexen-5-one
3-Amino-5,5-dimethyl-2-cyclohexen-1-one
2-Cyclohexen-1-one, 3-amino-5,5-dimethyl-
Identifiers:
SMILES:
CC1(C)CC(=O)C=C(N)C1
InChI:
InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(N)CC(C)(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MTZNODTZOSBYJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 167 °C @ Solvent: Acetonitrile None | Legacy Database |
| cas-name | 3-Amino-5,5-dimethyl-2-cyclohexen-1-one None | Legacy Database |
| LogP | 1.2181 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.29240000000001 | RDKit |
