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Molecule
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 Mass
- 94.16 g/mol
Identifiers
CAS Registry Number
4313-57-9
SMILES
CC1=CCC=CC1
InChI Key
QDXQAOGNBCOEQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.16 g/mol | CAS Common Chemistry |
| 94.157 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.848 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 114-115 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QDXQAOGNBCOEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-70 °C | CAS Common Chemistry |
| Name | 1-Methyl-1,4-cyclohexadiene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2827 | RDKit |
| Molar Refractivity | 32.130999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 94.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 94.16 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
