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Dihydrocoumarin
CAS: 119-84-6 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-84-6
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
Dihydrocoumarin
2H-1-Benzopyran-2-one, 3,4-dihydro-
Hydrocoumarin
3,4-Dihydro-2H-1-benzopyran-2-one
Hydrocinnamic acid, o-hydroxy-, δ-lactone
2-Chromanone
Melilotin (coumarin)
Melilotol
Dihydrocoumarin
3,4-Dihydrocoumarin
Melilotin
3,4-Dihydro-1H-benzopyran-2-one
D 1223
DHC
3,4-Dihydrochromen-2-one
Identifiers:
SMILES:
O=C1CCc2ccccc2O1
InChI:
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Key Properties
Boiling Point
272 °C
CAS Common Chemistry
Melting Point
25 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.169 g/cm3 @ Temp: 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 | RDKit |
