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Molecule
Β-Cyclocitral
CAS: 432-25-7 · C10H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 432-25-7
- Molecular Formula
- C10H16O
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
432-25-7
SMILES
CC1=C(C=O)C(C)(C)CCC1
InChI Key
MOQGCGNUWBPGTQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Names and Synonyms
- Β-Cyclocitral Synonym
- 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl- Synonym
- 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde Synonym
- β-Cyclocitral Synonym
- 1-Formyl-2,6,6-trimethyl-1-cyclohexene Synonym
- 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde Synonym
- 2,6,6-Trimethylcyclohexene-1-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.23699999999997 g/mol | RDKit | |
| 152.237 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.952 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC1=C(C)CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOQGCGNUWBPGTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Cyclocitral | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.711900000000001 | RDKit |
| 2.7119 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 46.39600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 152.120115132 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 152.24 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O.
