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4-Hydroxyphenylacetone
CAS: 770-39-8 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-39-8
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
4-Hydroxyphenylacetone
4-Hydroxyphenylacetone
2-Propanone, 1-(4-hydroxyphenyl)-
2-Propanone, 1-(p-hydroxyphenyl)-
2-Propanone, (p-hydroxyphenyl)-
1-(4-Hydroxyphenyl)-2-propanone
p-Hydroxyphenylacetone
p-Hydroxyphenyl-2-propanone
4-Hydroxyphenyl-2-propanone
1-(p-Hydroxyphenyl)-2-propanone
4-Hydroxybenzyl methyl ketone
1-(4-Hydroxyphenyl)acetone
4-Acetonylphenol
Identifiers:
SMILES:
CC(=O)Cc1ccc(O)cc1
InChI:
InChI=1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3
Key Properties
Boiling Point
130-150 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
35.5 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1159 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxyphenylacetone | CAS Common Chemistry |
| Boiling Point | 130-150 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWMVAQHMFFZQGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5 °C | CAS Common Chemistry |
| Name | 4-Hydroxyphenylacetone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5236999999999998 | RDKit |
| Molar Refractivity | 42.491800000000026 | RDKit |
