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2′-Hydroxypropiophenone
CAS: 610-99-1 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-99-1
Molecular Formula:
C9H10O2
Molecular Weight:
150.17699999999996 g/mol
Names and Synonyms:
2′-Hydroxypropiophenone
NSC 3785
2-Hydroxyphenyl ethyl ketone
Ethyl 2-hydroxyphenyl ketone
Ethyl o-hydroxyphenyl ketone
o-Propiophenol
2′-Hydroxypropiophenone
o-Hydroxypropiophenone
2-Propionylphenol
1-(2-Hydroxyphenyl)-1-propanone
Propiophenone, o-hydroxy-
Propiophenone, 2′-hydroxy-
1-Propanone, 1-(2-hydroxyphenyl)-
Identifiers:
SMILES:
CCC(=O)c1ccccc1O
InChI:
InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
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 | 150.18 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 150 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1O)CC None | Legacy Database |
| cas-density | 1.106 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KDUWXMIHHIVXER-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20-22 °C None | Legacy Database |
| cas-name | 2′-Hydroxypropiophenone None | Legacy Database |
| LogP | 1.9849 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.728300000000026 | RDKit |
