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Molecule
Dihydrocoumarin
CAS: 119-84-6 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-84-6
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
119-84-6
SMILES
O=C1CCc2ccccc2O1
InChI Key
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Names and Synonyms
- Dihydrocoumarin Common Name
- 2H-1-Benzopyran-2-one, 3,4-dihydro- Synonym
- Hydrocoumarin Synonym
- 3,4-Dihydro-2H-1-benzopyran-2-one Synonym
- Hydrocinnamic acid, o-hydroxy-, δ-lactone Synonym
- 2-Chromanone Synonym
- Melilotin (coumarin) Synonym
- Melilotol Synonym
- Dihydrocoumarin Synonym
- 3,4-Dihydrocoumarin Synonym
- Melilotin Synonym
- 3,4-Dihydro-1H-benzopyran-2-one Synonym
- D 1223 Synonym
- DHC Synonym
- 3,4-Dihydrochromen-2-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 | 1.17 g/cm³ | CAS Common Chemistry |
| 1.169 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | Dihydrocoumarin | 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 | 1.5382 | RDKit |
| Molar Refractivity | 40.39800000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 148.16 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
