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Molecule
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
Identifiers
CAS Registry Number
67801-20-1
SMILES
CC1=CCC(C=CC(C)C(C)O)C1(C)C
InChI Key
RNLHVODSMDJCBR-UHFFFAOYSA-N
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
Names and Synonyms
- Ebanol Synonym
- 4-Penten-2-ol, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)- Synonym
- 3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-4-penten-2-ol Synonym
- Ebanol Synonym
- 3-Methyl-5-(2,2,3-trimethylcyclopent-3-enyl)pent-4-en-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.34 g/mol | CAS Common Chemistry |
| 208.34499999999997 g/mol | RDKit | |
| 208.345 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 |
| 3.5519 | RDKit | |
| Molar Refractivity | 65.62980000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 208.182715388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 208.34 g/mol. Edit any field — others recompute live.
