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Molecule
Α-Damascone
CAS: 43052-87-5 · C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43052-87-5
- Molecular Formula
- C13H20O
- Molecular Mass
- 192.30 g/mol
Identifiers
CAS Registry Number
43052-87-5
SMILES
CC=CC(=O)C1C(C)=CCCC1(C)C
InChI Key
CRIGTVCBMUKRSL-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3
Names and Synonyms
- Α-Damascone Synonym
- 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- Synonym
- 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one Synonym
- 2,6,6-Trimethyl-1-crotonyl-2-cyclohexene Synonym
- α-Damascone Synonym
- 1-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999994 g/mol | RDKit | |
| 192.302 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9229 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC)C1C(=CCCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRIGTVCBMUKRSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Damascone | 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 | 3.5141000000000027 | RDKit |
| 3.5141 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 60.08300000000004 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 |
| Boiling Point | 253-255 °C @ 760 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 |
|---|
200 ppm
180
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140
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20
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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; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
