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Trans-4-Phenyl-3-Buten-2-One
CAS: 1896-62-4 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1896-62-4
Molecular Formula:
C10H10O
Molecular Weight:
146.189 g/mol
Names and Synonyms:
Trans-4-Phenyl-3-Buten-2-One
(E)-Benzalacetone
trans-4-Phenylbuten-2-one
trans-4-Phenyl-3-butene-2-one
Methyl (E)-2-phenylethenyl ketone
(E)-4-Phenyl-3-buten-2-one
(E)-Benzalacetone
(E)-Methyl styryl ketone
(E)-Benzylideneacetone
trans-Phenylvinyl methyl ketone
trans-4-Phenyl-3-buten-2-one
trans-Benzalacetone
trans-1-Phenylbut-1-en-3-one
trans-Benzylideneacetone
Methyl trans-styryl ketone
(3E)-4-Phenyl-3-buten-2-one
3-Buten-2-one, 4-phenyl-, (E)-
3-Buten-2-one, 4-phenyl-, (3E)-
Identifiers:
SMILES:
CC(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
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 | 146.189 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.07316494 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2888 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-boiling-point | 262 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=CC=1C=CC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ None | Legacy Database |
| cas-inchi-key | InChIKey=BWHOZHOGCMHOBV-BQYQJAHWSA-N None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | trans-4-Phenyl-3-buten-2-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.157000000000025 | RDKit |
