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Α-Hydroxyacetophenone
CAS: 582-24-1 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-24-1
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
Α-Hydroxyacetophenone
2-Hydroxy-1-phenylethan-1-one
1-Phenyl-2-hydroxyethanone
Hydroxymethyl phenyl ketone
NSC 171232
2-Phenyl-2-oxoethanol
Benzoylmethanol
(Hydroxyacetyl)benzene
ω-Hydroxyacetophenone
α-Hydroxyacetophenone
2-Hydroxyacetophenone
Phenacyl alcohol
Methanol, benzoyl-
Glycolophenone
Benzoylcarbinol
2-Hydroxy-1-phenylethanone
Acetophenone, α-hydroxy-
Acetophenone, 2-hydroxy-
Ethanone, 2-hydroxy-1-phenyl-
Identifiers:
SMILES:
O=C(CO)c1ccccc1
InChI:
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,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 | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8615999999999999 | RDKit |
| molecular_mass | 136.15 g/mol | Legacy Database |
| cas-boiling-point | 140 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZWVHTXAYIKBMEE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90 °C None | Legacy Database |
| cas-name | α-Hydroxyacetophenone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.858300000000014 | RDKit |
