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Molecule
(2Z)-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2-Buten-1-One
CAS: 23726-92-3 · C13H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23726-92-3
- Molecular Formula
- C13H20O
- Molecular Mass
- 192.30 g/mol
Identifiers
CAS Registry Number
23726-92-3
SMILES
C/C=CC(=O)C1=C(C)CCCC1(C)C
InChI Key
BGTBFNDXYDYBEY-ALCCZGGFSA-N
InChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-
Names and Synonyms
- (2Z)-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2-Buten-1-One Systematic Name
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)- Synonym
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)- Synonym
- (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one Synonym
- (Z)-β-Damascone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.302 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC)C1=C(C)CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5- | CAS Common Chemistry |
| InChI Key | InChIKey=BGTBFNDXYDYBEY-ALCCZGGFSA-N | CAS Common Chemistry |
| Name | (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.6582000000000026 | RDKit |
| 3.6582 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 60.15300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 192.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 192.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
