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Curdione
CAS: 13657-68-6 | C15H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13657-68-6
Molecular Formula:
C15H24O2
Molecular Mass:
236.36 g/mol
Names and Synonyms:
Curdione
6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S,6E,10S)-
6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, [3S-(3R*,6E,10R*)]-
Germacr-1(10)-ene-5,8-dione
(3S,6E,10S)-6,10-Dimethyl-3-(1-methylethyl)-6-cyclodecene-1,4-dione
Curdione
(+)-Germacr-1(10)-ene-5,8-dione
(+)-Curdione
Identifiers:
SMILES:
C/C1=CCC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1
InChI:
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
Key Properties
Melting Point
61.5-62.0 °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 | 236.36 g/mol | CAS Common Chemistry |
| 236.35499999999996 g/mol | RDKit | |
| 236.177630008 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Curdione | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(=CCCC(C(=O)CC1C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KDPFMRXIVDLQKX-NHFJXKHHSA-N | CAS Common Chemistry |
| Melting Point | 61.5-62.0 °C | CAS Common Chemistry |
| Name | (+)-Curdione | CAS Common Chemistry |
| Curdione | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.553200000000003 | RDKit |
| Molar Refractivity | 69.73100000000005 | RDKit |
