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Molecule
1,2,6,7-Tetrahydro-8H-Indeno[5,4-B]Furan-8-One
CAS: 196597-78-1 · C11H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 196597-78-1
- Molecular Formula
- C11H10O2
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
196597-78-1
SMILES
O=C1CCc2ccc3c(c21)CCO3
InChI Key
ZZUIZMWFNOKNLN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2,6,7-Tetrahydro-8H-Indeno[5,4-B]Furan-8-One Systematic Name
- 8H-Indeno[5,4-b]furan-8-one, 1,2,6,7-tetrahydro- Synonym
- 1,2,6,7-Tetrahydro-8H-indeno[5,4-b]furan-8-one Synonym
- 6,7-Dihydro-1H-indeno[5,4-b]furan-8(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19899999999996 g/mol | RDKit | |
| 174.199 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 |
| 1.7504 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 48.29250000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 174.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O2.
