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(+)-Α-Cyperone
CAS: 473-08-5 | C15H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
473-08-5
Molecular Formula:
C15H22O
Molecular Mass:
218.34 g/mol
Names and Synonyms:
(+)-Α-Cyperone
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS,7R)-
α-Cyperone
Eudesma-4,11-dien-3-one
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS-cis)-
(4aS,7R)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone
α-Cyperone, (+)-
(+)-α-Cyperone
Identifiers:
SMILES:
C=C(C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1
InChI:
InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1
Key Properties
Boiling Point
177 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
232 °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 |
| 0.9946 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C2CC(C(=C)C)CCC2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUFXJZXMWHNCEH-DOMZBBRYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | (+)-α-Cyperone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.048300000000003 | RDKit |
| Molar Refractivity | 67.20300000000005 | RDKit |
