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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 Mass:
144.17 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
Key Properties
Boiling Point
110-111 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
4.0-4.5 °C
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.17299999999997 g/mol | RDKit | |
| 144.057514876 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0257 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110-111 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C#CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPEUQDJSUFHFQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.0-4.5 °C | CAS Common Chemistry |
| Name | 4-Phenyl-3-butyn-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6271 | RDKit |
| Molar Refractivity | 44.00100000000002 | RDKit |
