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Molecule
Curzerene
CAS: 17910-09-7 · C15H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17910-09-7
- Molecular Formula
- C15H20O
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
17910-09-7
SMILES
C=C[C@@]1(C)Cc2occ(C)c2C[C@@H]1C(=C)C
InChI Key
HICAMHOOTMOHPA-HIFRSBDPSA-N
InChI
InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m1/s1
Names and Synonyms
- Curzerene Synonym
- Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel- Synonym
- Benzofuran, 4,5,6,7-tetrahydro-5β-isopropenyl-3,6β-dimethyl-6-vinyl- Synonym
- Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)-, trans- Synonym
- rel-(5R,6R)-6-Ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)benzofuran Synonym
- Isogermafurene Synonym
- Isofuranogermacrene Synonym
- Curzerene Synonym
- Curzeren Synonym
- Isogermafuren Synonym
- Neocurzerene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.32399999999996 g/mol | RDKit | |
| 216.324 g/mol | RDKit | |
| 217.332 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Curzerene | CAS Common Chemistry |
| Canonical SMILES | O1C=C(C2=C1CC(C=C)(C)C(C(=C)C)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HICAMHOOTMOHPA-HIFRSBDPSA-N | CAS Common Chemistry |
| Name | Curzerene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.071220000000003 | RDKit |
| 4.0712 | RDKit | |
| 4.07 | chempirical lib | |
| Molar Refractivity | 67.46100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| Exact Mass | 216.15141526 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
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 216.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O.
