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1,2,6,7-Tetrahydro-8H-Indeno[5,4-B]Furan-8-One
CAS: 196597-78-1 | C11H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
196597-78-1
Molecular Formula:
C11H10O2
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1,2,6,7-Tetrahydro-8H-Indeno[5,4-B]Furan-8-One
8H-Indeno[5,4-b]furan-8-one, 1,2,6,7-tetrahydro-
1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-one
6,7-Dihydro-1H-indeno[5,4-b]furan-8(2H)-one
Identifiers:
SMILES:
O=C1CCc2ccc3c(c21)CCO3
InChI:
InChI=1S/C11H10O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4H,1,3,5-6H2
Key Properties
Melting Point
133-134 °C @ Solvent: Ethyl acetate, Hexane
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.19899999999996 g/mol | RDKit | |
| 174.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(=CC=C3OCCC32)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4H,1,3,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZUIZMWFNOKNLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7503999999999997 | RDKit |
| Molar Refractivity | 48.29250000000003 | RDKit |
