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1-Phenyl-2-Buten-1-One
CAS: 495-41-0 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
495-41-0
Molecular Formula:
C10H10O
Molecular Weight:
146.189 g/mol
Names and Synonyms:
1-Phenyl-2-Buten-1-One
NSC 518668
1-Propenyl phenyl ketone
1-Benzoylpropene
2-Butenophenone
Phenyl 1-propenyl ketone
Ethylideneacetophenone
Phenyl propenyl ketone
1-Phenyl-2-buten-1-one
Crotonophenone
2-Buten-1-one, 1-phenyl-
Identifiers:
SMILES:
CC=CC(=O)c1ccccc1
InChI:
InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,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 | 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 | 2.4454000000000002 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 135 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=CC)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0250 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FUJZJBCWPIOHHN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20.5 °C None | Legacy Database |
| cas-name | 1-Phenyl-2-buten-1-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.58650000000003 | RDKit |
