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Β-Cyclocitral
CAS: 432-25-7 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
432-25-7
Molecular Formula:
C10H16O
Molecular Mass:
152.24 g/mol
Names and Synonyms:
Β-Cyclocitral
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde
β-Cyclocitral
1-Formyl-2,6,6-trimethyl-1-cyclohexene
2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde
2,6,6-Trimethylcyclohexene-1-carbaldehyde
Identifiers:
SMILES:
CC1=C(C=O)C(C)(C)CCC1
InChI:
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
90-92 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.95 g/cm³
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 | 152.24 g/mol | CAS Common Chemistry |
| 152.23699999999997 g/mol | RDKit | |
| 152.120115132 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.952 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 90-92 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 46.39600000000003 | RDKit |
