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4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-3-Buten-2-One
CAS: 14901-07-6 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14901-07-6
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-3-Buten-2-One
NSC 402758
NSC 46137
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Identifiers:
SMILES:
CC(=O)C=CC1=C(C)CCCC1(C)C
InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
Key Properties
Boiling Point
127 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
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 | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.15141526 g/mol | RDKit | |
| Boiling Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=C(C)CCCC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSQYTAPXSHCGMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-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 |
