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Molecule
4-Benzylidene-2,6-Di-Tert-Butylcyclohexa-2,5-Dienone
CAS: 7078-98-0 · C21H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7078-98-0
- Molecular Formula
- C21H26O
- Molecular Mass
- 294.44 g/mol
Identifiers
CAS Registry Number
7078-98-0
SMILES
CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O
InChI Key
HCUWXYBKPSKTAB-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Benzylidene-2,6-Di-Tert-Butylcyclohexa-2,5-Dienone Systematic Name
- 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethylene)- Synonym
- 2,5-Cyclohexadien-1-one, 4-benzylidene-2,6-di-tert-butyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)-4-(phenylmethylene)-2,5-cyclohexadien-1-one Synonym
- 4-Benzylidene-2,6-di-tert-butyl-2,5-cyclohexadien-1-one Synonym
- 4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone Synonym
- 2,6-Di-tert-butyl-4-benzylidene-cyclohexa-2,5-dienone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.44 g/mol | CAS Common Chemistry |
| 294.43800000000005 g/mol | RDKit | |
| 294.438 g/mol | RDKit | |
| 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 |
| 5.5977 | RDKit | |
| 5.21 | chempirical lib | |
| Molar Refractivity | 94.50200000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 294.19836545199996 g/mol | RDKit |
| Boiling Point | 186 °C @ 1 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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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.
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MW = 294.44 g/mol. Edit any field — others recompute live.
