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Β-Apo-8-Carotenal
CAS: 472-66-2 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
472-66-2
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
Β-Apo-8-Carotenal
1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-
2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde
β-Apo-8-carotenal
β-Cyclohomocitral
β-Homocyclocitral
(2,6,6-Trimethyl-1-cyclohexenyl)acetaldehyde
2-(2,6,6-Trimethylcyclohex-1-enyl)acetaldehyde
2,6,6-Trimethyl-1-cycloetheneyl-acetaldehyde
2-(2,6,6-Trimethylcyclohex-1-en-1-yl)acetaldehyde
Identifiers:
SMILES:
CC1=C(CC=O)C(C)(C)CCC1
InChI:
InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
101 °C @ Press: 11 Torr
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 | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999995 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Boiling Point | 101 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCC1=C(C)CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHTFHZGAMYUZEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Apo-8-carotenal | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.102000000000002 | RDKit |
| Molar Refractivity | 51.01300000000004 | RDKit |
