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Isobornyl Cyclohexanol
CAS: 3407-42-9 | C16H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3407-42-9
Molecular Formula:
C16H28O
Molecular Mass:
236.40 g/mol
Names and Synonyms:
Isobornyl Cyclohexanol
Cyclohexanol, 3-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-
Cyclohexanol, 3-(5,5,6-trimethyl-2-norbornyl)-
3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanol
3-Hydroxy-1-(5-isocamphyl)cyclohexane
3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexan-1-ol
Sandela
3-(5,5,6-Trimethylbicyclo[2.2.1]heptan-2-yl)cyclohexan-1-ol
Identifiers:
SMILES:
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
InChI:
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3
Key Properties
Boiling Point
100-103 °C @ Press: 1 x 10-3 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 | 236.40 g/mol | CAS Common Chemistry |
| 236.39899999999994 g/mol | RDKit | |
| 236.214015516 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobornyl_cyclohexanol | CAS Common Chemistry |
| Boiling Point | 100-103 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CCCC(C1)C2CC3CC2C(C)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWVZAZPLUTUBKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sandela | CAS Common Chemistry |
| Isobornyl cyclohexanol | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.855800000000003 | RDKit |
| Molar Refractivity | 70.61380000000005 | RDKit |
