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Dihydro-3,3-Diphenyl-2(3H)-Furanone
CAS: 956-89-8 | C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
956-89-8
Molecular Formula:
C16H14O2
Molecular Mass:
238.29 g/mol
Names and Synonyms:
Dihydro-3,3-Diphenyl-2(3H)-Furanone
2(3H)-Furanone, dihydro-3,3-diphenyl-
Butyric acid, 4-hydroxy-2,2-diphenyl-, γ-lactone
Dihydro-3,3-diphenyl-2(3H)-furanone
α,α-Diphenyl-γ-butyrolactone
3,3-Diphenyltetrahydro-2-furanone
3,3-Diphenyldihydrofuran-2(3H)-one
2,2-Diphenylbutyrolactone
3,3-Diphenyloxolan-2-one
Identifiers:
SMILES:
O=C1OCCC1(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Melting Point
80-81 °C @ Solvent: Ethanol
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 | 238.29 g/mol | CAS Common Chemistry |
| 238.28600000000003 g/mol | RDKit | |
| 238.099379688 g/mol | RDKit | |
| 238.286 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCC1(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IRQJWIUKHLVISG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dihydro-3,3-diphenyl-2(3H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9196000000000017 | RDKit |
| 2.9196 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 69.24000000000004 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib |
Related Molecules
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