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2,3-Dihydro-1H-Inden-1-One Oxime
CAS: 3349-60-8 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3349-60-8
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
2,3-Dihydro-1H-Inden-1-One Oxime
1H-Inden-1-one, 2,3-dihydro-, oxime
1-Indanone, oxime
2,3-Dihydro-1H-inden-1-one oxime
NSC 186236
Identifiers:
SMILES:
ON=C1CCc2ccccc21
InChI:
InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,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 | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | ON=C1C=2C=CC=CC2CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ATEGUFMEFAGONB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3-Dihydro-1H-inden-1-one oxime None | Legacy Database |
| LogP | 1.8111 | RDKit |
| cas-melting-point | 145-146 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 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 | 1 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 | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.086500000000015 | RDKit |
