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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 Weight:
148.16099999999997 g/mol
Names and Synonyms:
Dihydrocoumarin
2H-1-Benzopyran-2-one, 3,4-dihydro-
3,4-Dihydrochromen-2-one
DHC
D 1223
3,4-Dihydro-1H-benzopyran-2-one
Melilotin
3,4-Dihydrocoumarin
Dihydrocoumarin
Melilotol
Melilotin (coumarin)
2-Chromanone
Hydrocinnamic acid, o-hydroxy-, δ-lactone
3,4-Dihydro-2H-1-benzopyran-2-one
Hydrocoumarin
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.16 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 272 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC=2C=CC=CC2CC1 None | Legacy Database |
| cas-density | 1.169 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25 °C None | Legacy Database |
| cas-name | Dihydrocoumarin None | Legacy Database |
| LogP | 1.5382 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.39800000000002 | RDKit |
