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3-Methyl-2-Cyclohexen-1-One
CAS: 1193-18-6 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-18-6
Molecular Formula:
C7H10O
Molecular Weight:
110.156 g/mol
Names and Synonyms:
3-Methyl-2-Cyclohexen-1-One
3-Methyl-2-cyclohexenone
NSC 43632
3-Methyl-2-cyclohexene-1-one
MCH
Seudenone
1-Methyl-1-cyclohexen-3-one
3-Methyl-2-cyclohexen-1-one
2-Cyclohexen-1-one, 3-methyl-
Identifiers:
SMILES:
CC1=CC(=O)CCC1
InChI:
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
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 | 110.16 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 201 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=C(C)CCC1 None | Legacy Database |
| cas-density | 0.978 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IITQJMYAYSNIMI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -21 °C None | Legacy Database |
| cas-name | 3-Methyl-2-cyclohexen-1-one None | Legacy Database |
| LogP | 1.6857 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.156 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.61499999999999 | RDKit |
