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Fraxinellone
CAS: 28808-62-0 | C14H16O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
28808-62-0
Molecular Formula:
C14H16O3
Molecular Mass:
232.28 g/mol
Names and Synonyms:
Fraxinellone
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-
(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone
Fraxinellone
Identifiers:
SMILES:
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1
InChI:
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
Key Properties
Melting Point
117 °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 | 232.28 g/mol | CAS Common Chemistry |
| 232.27899999999994 g/mol | RDKit | |
| 232.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=COC=C2)C3(C1=C(C)CCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYYAFLHHHZVPRN-GXTWGEPZSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | Fraxinellone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 3.3842000000000025 | RDKit |
| Molar Refractivity | 62.19900000000004 | RDKit |
