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Molecule
Chromanone
CAS: 491-37-2 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-37-2
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
491-37-2
SMILES
O=C1CCOc2ccccc21
InChI Key
MSTDXOZUKAQDRL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
Names and Synonyms
- Chromanone Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro- Synonym
- 4-Chromanone Synonym
- 2,3-Dihydro-4H-1-benzopyran-4-one Synonym
- Chromanone Synonym
- 2,3-Dihydro-4-benzopyranone Synonym
- 2,3-Dihydro-4H-chromen-4-one Synonym
- NSC 174058 Synonym
- 2,3-Dihydrochromen-4-one Synonym
- Dihydrobenzopyran-4-one Synonym
- 3,4-Dihydro-2H-1-benzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.161 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1291 g/cm3 @ 99.8 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=2C=CC=CC2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSTDXOZUKAQDRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5 °C | CAS Common Chemistry |
| Name | Chromanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.6518 | RDKit |
| Molar Refractivity | 40.884500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 148.052429496 g/mol | RDKit |
| Boiling Point | 160 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 148.16 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
