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1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One
CAS: 23696-85-7 | C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23696-85-7
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One
2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene
2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene
1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene
1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one
Identifiers:
SMILES:
CC=CC(=O)C1=C(C)C=CCC1(C)C
InChI:
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.135765196 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 |
| Molar Refractivity | 60.05900000000003 | RDKit |
