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(Trans,Trans)-4-Methoxy-4′-Propyl-1,1′-Bicyclohexyl
CAS: 97398-80-6 | C16H30O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97398-80-6
Molecular Formula:
C16H30O
Molecular Mass:
238.42 g/mol
Names and Synonyms:
(Trans,Trans)-4-Methoxy-4′-Propyl-1,1′-Bicyclohexyl
CC-3-O1
1,1′-Bicyclohexyl, 4-methoxy-4′-propyl-, (trans,trans)-
(trans,trans)-4-Methoxy-4′-propyl-1,1′-bicyclohexyl
trans,trans-4-Methoxy-4′-propylcyclohexylcyclohexane
3O1CCH
CCH 3O1
3-HH-O1
CCH-301
Identifiers:
SMILES:
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OC)CC2)CC1
InChI:
InChI=1/C16H30O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16-
Key Properties
Melting Point
10 °C
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 | 238.42 g/mol | CAS Common Chemistry |
| 238.41499999999994 g/mol | RDKit | |
| 238.22966558 g/mol | RDKit | |
| Canonical SMILES | O(C)C1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H30O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=JMOYCPSDEMHCFG-BIAGXBKMNA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | (trans,trans)-4-Methoxy-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.798100000000005 | RDKit |
| Molar Refractivity | 73.11100000000006 | RDKit |
