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4-Benzylidene-2,6-Di-Tert-Butylcyclohexa-2,5-Dienone
CAS: 7078-98-0 | C21H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7078-98-0
Molecular Formula:
C21H26O
Molecular Mass:
294.44 g/mol
Names and Synonyms:
4-Benzylidene-2,6-Di-Tert-Butylcyclohexa-2,5-Dienone
2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethylene)-
2,5-Cyclohexadien-1-one, 4-benzylidene-2,6-di-tert-butyl-
2,6-Bis(1,1-dimethylethyl)-4-(phenylmethylene)-2,5-cyclohexadien-1-one
4-Benzylidene-2,6-di-tert-butyl-2,5-cyclohexadien-1-one
4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone
2,6-Di-tert-butyl-4-benzylidene-cyclohexa-2,5-dienone
Identifiers:
SMILES:
CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O
InChI:
InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3
Key Properties
Boiling Point
186 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
74-75 °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 | 294.44 g/mol | CAS Common Chemistry |
| 294.43800000000005 g/mol | RDKit | |
| 294.19836545199996 g/mol | RDKit | |
| Boiling Point | 186 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC(=CC=2C=CC=CC2)C=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCUWXYBKPSKTAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.597700000000005 | RDKit |
| Molar Refractivity | 94.50200000000007 | RDKit |
