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4′-Ethylacetophenone
CAS: 937-30-4 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937-30-4
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
4′-Ethylacetophenone
Ethanone, 1-(4-ethylphenyl)-
Acetophenone, 4′-ethyl-
Acetophenone, p-ethyl-
1-(4-Ethylphenyl)ethanone
p-Ethylacetophenone
p-Acetylethylbenzene
4′-Ethylacetophenone
p-Ethylphenyl methyl ketone
1-Acetyl-4-ethylbenzene
NSC 6768
p-Ethyl-hypnone
1-(4-Ethylphenyl)ethan-1-one
Identifiers:
SMILES:
CCc1ccc(C(C)=O)cc1
InChI:
InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 148.20 g/mol | Legacy Database |
density | 0.99 g/cm³ | Legacy Database |
cas-boiling-point | 125 °C None | Legacy Database |
cas-canonical-smile | O=C(C1=CC=C(C=C1)CC)C None | Legacy Database |
cas-density | 0.99272 g/cm3 @ Temp: 420 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=NODGRWCMFMEGJH-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -20.6 °C None | Legacy Database |
cas-name | 4′-Ethylacetophenone None | Legacy Database |
LogP | 2.451600000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 11 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 |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.82450000000003 | RDKit |