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3,4-Dihydro-6-Methyl-4-Phenyl-2H-1-Benzopyran-2-One
CAS: 40546-94-9 | C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40546-94-9
Molecular Formula:
C16H14O2
Molecular Mass:
238.29 g/mol
Names and Synonyms:
3,4-Dihydro-6-Methyl-4-Phenyl-2H-1-Benzopyran-2-One
2H-1-Benzopyran-2-one, 3,4-dihydro-6-methyl-4-phenyl-
Hydrocoumarin, 6-methyl-4-phenyl-
3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one
6-Methyl-4-phenyl-3,4-dihydrocoumarin
3,4-Dihydro-6-methyl-4-phenyl-2H-benzopyran-2-one
6-Methyl-4-phenylchroman-2-one
6-Methyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one
Identifiers:
SMILES:
Cc1ccc2c(c1)C(c1ccccc1)CC(=O)O2
InChI:
InChI=1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3
Key Properties
Boiling Point
166-170 °C @ Press: 2.5 Torr
CAS Common Chemistry
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
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6
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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 |
| 238.28599999999997 g/mol | RDKit | |
| 238.099379688 g/mol | RDKit | |
| Boiling Point | 166-170 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC=C(C=C2C(C=3C=CC=CC3)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUHIZPDCJOQZLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.436020000000002 | RDKit |
| Molar Refractivity | 69.71600000000004 | RDKit |
