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(2Z)-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2-Buten-1-One
CAS: 23726-92-3 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23726-92-3
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
(2Z)-1-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2-Buten-1-One
2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-
2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)-
(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
(Z)-β-Damascone
Identifiers:
SMILES:
C/C=CC(=O)C1=C(C)CCCC1(C)C
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.15141526 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 |
| Molar Refractivity | 60.15300000000004 | RDKit |
