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4-Phenyl-3-Butyn-2-One
CAS: 1817-57-8 | C10H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1817-57-8
Molecular Formula:
C10H8O
Molecular Weight:
144.17299999999997 g/mol
Names and Synonyms:
4-Phenyl-3-Butyn-2-One
3-Butyn-2-one, 4-phenyl-
4-Phenyl-3-butyn-2-one
Acetylphenylacetylene
Methyl phenylethynyl ketone
Phenylethynyl methyl ketone
1-Phenyl-1-butyn-3-one
4-Phenyl-3-butyne-2-one
(3-Oxo-1-butynyl)benzene
Identifiers:
SMILES:
CC(=O)C#Cc1ccccc1
InChI:
InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,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 |
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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 | 144.17 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 110-111 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C#CC=1C=CC=CC1)C None | Legacy Database |
| cas-density | 1.0257 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UPEUQDJSUFHFQP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 4.0-4.5 °C None | Legacy Database |
| cas-name | 4-Phenyl-3-butyn-2-one None | Legacy Database |
| LogP | 1.6271 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.057514876 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 | 0 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 | 44.00100000000002 | RDKit |
