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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
Names and Synonyms:
Curzerene
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-
Benzofuran, 4,5,6,7-tetrahydro-5β-isopropenyl-3,6β-dimethyl-6-vinyl-
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-
rel-(5R,6R)-6-Ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)benzofuran
Isogermafurene
Isofuranogermacrene
Curzerene
Curzeren
Isogermafuren
Neocurzerene
Identifiers:
SMILES:
C=C[C@@]1(C)Cc2occ(C)c2C[C@@H]1C(=C)C
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
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 | 216.32 g/mol | CAS Common Chemistry |
| 216.32399999999996 g/mol | RDKit | |
| 216.15141526 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 67.46100000000004 | RDKit |
