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Germacrone
CAS: 6902-91-6 | C15H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6902-91-6
Molecular Formula:
C15H22O
Molecular Mass:
218.34 g/mol
Names and Synonyms:
Germacrone
3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (3E,7E)-
Germacrone
3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)-
Germacra-3,7(11),9-trien-6-one, (E,E)-
(3E,7E)-3,7-Dimethyl-10-(1-methylethylidene)-3,7-cyclodecadien-1-one
Germacron
(E,E)-Germacrone
Identifiers:
SMILES:
CC(C)=C1C/C=C(C)CC/C=C(C)CC1=O
InChI:
InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+
Key Properties
Boiling Point
153-157 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
55.5-56.0 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | 218.34 g/mol | CAS Common Chemistry |
| 218.33999999999995 g/mol | RDKit | |
| 218.167065324 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9908 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Germacrone | CAS Common Chemistry |
| Boiling Point | 153-157 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C)C)CC=C(C)CCC=C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=CAULGCQHVOVVRN-SWZPTJTJSA-N | CAS Common Chemistry |
| Melting Point | 55.5-56.0 °C | CAS Common Chemistry |
| Name | Germacrone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.358500000000004 | RDKit |
| Molar Refractivity | 69.36300000000004 | RDKit |
