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Phenylacetone
CAS: 103-79-7 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-79-7
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
Phenylacetone
2-Propanone, 1-phenyl-
2-Propanone, phenyl-
1-Phenyl-2-propanone
Benzyl methyl ketone
Methyl benzyl ketone
Phenylacetone
Phenyl-2-propanone
3-Phenyl-2-propanone
Phenylmethyl methyl ketone
α-Phenylacetone
1-Phenylacetone
NSC 9827
Identifiers:
SMILES:
CC(=O)Cc1ccccc1
InChI:
InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8181 | RDKit |
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylacetone None | Legacy Database |
| cas-boiling-point | 216.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0044 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QCCDLTOVEPVEJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -15 °C None | Legacy Database |
| cas-name | Phenylacetone None | Legacy Database |
| wikipedia-name | Phenylacetone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.82700000000002 | RDKit |
