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3-Isochromanone
CAS: 4385-35-7 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4385-35-7
Molecular Formula:
C9H8O2
Molecular Weight:
148.16099999999994 g/mol
Names and Synonyms:
3-Isochromanone
3H-2-Benzopyran-3-one, 1,4-dihydro-
3-Isochromanone
Acetic acid, (α-hydroxy-o-tolyl)-, δ-lactone
1,4-Dihydro-3H-2-benzopyran-3-one
1H-2-Benzopyran-3(4H)-one
Benzeneacetic acid, 2-(hydroxymethyl)-, δ-lactone
2-Hydroxymethylphenylacetic acid lactone
3,6-Dihydro-4,5-benzo-2-pyrone
NSC 160530
1,4-Dihydroisochromen-3-one
3,4-Dihydro-1H-2-benzopyran-3-one
Identifiers:
SMILES:
O=C1Cc2ccccc2CO1
InChI:
InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16099999999994 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2859 | RDKit |
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-boiling-point | 130 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC=2C=CC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ILHLUZUMRJQEAH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82-83 °C None | Legacy Database |
| cas-name | 3-Isochromanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.94200000000002 | RDKit |
