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Molecule
Atractylodin
CAS: 55290-63-6 · C13H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55290-63-6
- Molecular Formula
- C13H10O
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
55290-63-6
SMILES
C/C=C/C#CC#C/C=C/c1ccco1
InChI Key
GRBKWAXRYIITKG-QFMFQGICSA-N
InChI
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
Names and Synonyms
- Atractylodin Common Name
- Furan, 2-(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl- Synonym
- Atractylodin Synonym
- Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)- Synonym
- Furan, 2-(1E,7E)-1,7-nonadiene-3,5-diynyl- Synonym
- 2-(1E,7E)-1,7-Nonadiene-3,5-diyn-1-ylfuran Synonym
- Atractydin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.22199999999998 g/mol | RDKit | |
| 182.222 g/mol | RDKit | |
| Canonical SMILES | C(C#CC=CC)#CC=CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=GRBKWAXRYIITKG-QFMFQGICSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Atractylodin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.875700000000001 | RDKit |
| 2.8757 | RDKit | |
| Molar Refractivity | 58.10800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 182.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O.
