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Molecule
2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexene-1-Carboxaldehyde
CAS: 1228837-05-5 · C15H17ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1228837-05-5
- Molecular Formula
- C15H17ClO
- Molecular Mass
- 248.75 g/mol
Identifiers
CAS Registry Number
1228837-05-5
SMILES
CC1(C)CCC(C=O)=C(c2ccc(Cl)cc2)C1
InChI Key
OOUSVDAPSBFSBR-UHFFFAOYSA-N
InChI
InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3
Names and Synonyms
- 2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexene-1-Carboxaldehyde Synonym
- 1-Cyclohexene-1-carboxaldehyde, 2-(4-chlorophenyl)-4,4-dimethyl- Synonym
- 2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde Synonym
- 2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-ene-1-carboxaldehyde Synonym
- 2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-enecarboxaldehyde Synonym
- 4′-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro[1,1′-biphenyl]-2-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.75 g/mol | CAS Common Chemistry |
| 248.753 g/mol | RDKit | |
| Canonical SMILES | O=CC1=C(C=2C=CC(Cl)=CC2)CC(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOUSVDAPSBFSBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.502600000000004 | RDKit |
| 4.5026 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 72.06800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 248.096792844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 248.75 g/mol. Edit any field — others recompute live.
