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Molecule
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
Identifiers
CAS Registry Number
40546-94-9
SMILES
Cc1ccc2c(c1)C(c1ccccc1)CC(=O)O2
InChI Key
SUHIZPDCJOQZLN-UHFFFAOYSA-N
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
Names and Synonyms
- 3,4-Dihydro-6-Methyl-4-Phenyl-2H-1-Benzopyran-2-One Systematic Name
- 2H-1-Benzopyran-2-one, 3,4-dihydro-6-methyl-4-phenyl- Synonym
- Hydrocoumarin, 6-methyl-4-phenyl- Synonym
- 3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one Synonym
- 6-Methyl-4-phenyl-3,4-dihydrocoumarin Synonym
- 3,4-Dihydro-6-methyl-4-phenyl-2H-benzopyran-2-one Synonym
- 6-Methyl-4-phenylchroman-2-one Synonym
- 6-Methyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.28599999999997 g/mol | RDKit | |
| 238.286 g/mol | RDKit | |
| 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 |
| 3.436 | RDKit | |
| Molar Refractivity | 69.71600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 238.099379688 g/mol | RDKit |
| Boiling Point | 166-170 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 238.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O2.
