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Molecule
2-Allylcyclohexanone
CAS: 94-66-6 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-66-6
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
94-66-6
SMILES
C=CCC1CCCCC1=O
InChI Key
UPGHEUSRLZSXAE-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2
Names and Synonyms
- 2-Allylcyclohexanone Systematic Name
- Cyclohexanone, 2-(2-propen-1-yl)- Synonym
- Cyclohexanone, 2-allyl- Synonym
- Cyclohexanone, 2-(2-propenyl)- Synonym
- 2-(2-Propen-1-yl)cyclohexanone Synonym
- 2-Allylcyclohexanone Synonym
- NSC 128921 Synonym
- 2-(2-Propenyl)cyclohexanone Synonym
- 2-Allylcyclohexan-1-one Synonym
- 2-(Prop-2-en-1-yl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.927 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCC1CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UPGHEUSRLZSXAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Allylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| 2.3218 | RDKit | |
| Molar Refractivity | 41.77900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
| Boiling Point | 94 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 138.21 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
