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1-Methyl-1,4-Cyclohexadiene
CAS: 4313-57-9 | C7H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4313-57-9
Molecular Formula:
C7H10
Molecular Weight:
94.157 g/mol
Names and Synonyms:
1-Methyl-1,4-Cyclohexadiene
Synonym
1,4-Cyclohexadiene, 1-methyl-
Synonym
1-Methyl-1,4-cyclohexadiene
Synonym
2,5-Dihydrotoluene
Synonym
2-Methyl-1,4-cyclohexadiene
Synonym
NSC 74127
Synonym
Identifiers:
SMILES:
CC1=CCC=CC1
InChI:
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.157 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.07825032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2827 | RDKit |
| molecular_mass | 94.16 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 114-115 °C None | Legacy Database |
| cas-canonical-smile | C1=CCC(=CC1)C None | Legacy Database |
| cas-density | 0.848 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QDXQAOGNBCOEQX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-70 °C None | Legacy Database |
| cas-name | 1-Methyl-1,4-cyclohexadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.130999999999986 | RDKit |