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Molecule
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 Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
873-95-0
SMILES
CC1(C)CC(=O)C=C(N)C1
InChI Key
MTZNODTZOSBYJW-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
Names and Synonyms
- 3-Amino-5,5-Dimethyl-2-Cyclohexen-1-One Systematic Name
- 2-Cyclohexen-1-one, 3-amino-5,5-dimethyl- Synonym
- 3-Amino-5,5-dimethyl-2-cyclohexen-1-one Synonym
- 3-Amino-1,1-dimethyl-3-cyclohexen-5-one Synonym
- 3-Amino-5,5-dimethylcyclohex-2-enone Synonym
- NSC 176345 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.19799999999998 g/mol | RDKit | |
| 139.198 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTZNODTZOSBYJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | 3-Amino-5,5-dimethyl-2-cyclohexen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.2181 | RDKit |
| Molar Refractivity | 40.29240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 139.099714036 g/mol | RDKit |
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 |
|---|
200 ppm
180
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140
120
100
80
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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.
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MW = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO.
