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Molecule
1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One
CAS: 23696-85-7 · C13H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23696-85-7
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
23696-85-7
SMILES
CC=CC(=O)C1=C(C)C=CCC1(C)C
InChI Key
POIARNZEYGURDG-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
Names and Synonyms
- 1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One Systematic Name
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- Synonym
- 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one Synonym
- 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene Synonym
- 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene Synonym
- 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene Synonym
- 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC)C1=C(C=CCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POIARNZEYGURDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,6,6-Trimethyl-1,3-cyclohexadien-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 | 3.4342000000000024 | RDKit |
| 3.4342 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 60.05900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
