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Molecule
4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-3-Buten-2-One
CAS: 14901-07-6 · C13H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14901-07-6
- Molecular Formula
- C13H20O
- Molecular Mass
- 192.30 g/mol
Identifiers
CAS Registry Number
14901-07-6
SMILES
CC(=O)C=CC1=C(C)CCCC1(C)C
InChI Key
PSQYTAPXSHCGMF-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-3-Buten-2-One Systematic Name
- NSC 402758 Synonym
- NSC 46137 Synonym
- 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- Synonym
- 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one Synonym
- 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999996 g/mol | RDKit | |
| 192.302 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 |
| 3.6582 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 60.15300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 192.15141526 g/mol | RDKit |
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
