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Atractylon
CAS: 6989-21-5 | C15H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6989-21-5
Molecular Formula:
C15H20O
Molecular Mass:
216.32 g/mol
Names and Synonyms:
Atractylon
Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)-
Naphtho[2,3-b]furan, 4,4aα,5,6,7,8,8a,9-octahydro-3,8aβ-dimethyl-5-methylene-
Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-
Atractylone
(4aS,8aR)-4,4a,5,6,7,8,8a,9-Octahydro-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan
Atractylon
Atractyloxide
Atractylol
Identifiers:
SMILES:
C=C1CCC[C@]2(C)Cc3occ(C)c3C[C@@H]12
InChI:
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1
Key Properties
Melting Point
61-63 °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 | 216.32 g/mol | CAS Common Chemistry |
| 216.32399999999998 g/mol | RDKit | |
| 216.15141526 g/mol | RDKit | |
| Canonical SMILES | O1C=C(C2=C1CC3(C)CCCC(=C)C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYPSVDGIQAOBAD-DZGCQCFKSA-N | CAS Common Chemistry |
| Melting Point | 61-63 °C | CAS Common Chemistry |
| Name | Atractylon | 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 | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.049220000000004 | RDKit |
| Molar Refractivity | 65.44100000000005 | RDKit |
