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Ebanol
CAS: 67801-20-1 | C14H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67801-20-1
Molecular Formula:
C14H24O
Molecular Mass:
208.34 g/mol
Names and Synonyms:
Ebanol
4-Penten-2-ol, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol
Ebanol
3-Methyl-5-(2,2,3-trimethylcyclopent-3-enyl)pent-4-en-2-ol
Identifiers:
SMILES:
CC1=CCC(C=CC(C)C(C)O)C1(C)C
InChI:
InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3
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 | 208.34 g/mol | CAS Common Chemistry |
| 208.34499999999997 g/mol | RDKit | |
| 208.182715388 g/mol | RDKit | |
| Canonical SMILES | OC(C)C(C=CC1CC=C(C)C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNLHVODSMDJCBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ebanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.5519000000000025 | RDKit |
| Molar Refractivity | 65.62980000000005 | RDKit |
