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Phenylpropynal
CAS: 2579-22-8 | C9H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2579-22-8
Molecular Formula:
C9H6O
Molecular Weight:
130.14599999999996 g/mol
Names and Synonyms:
Phenylpropynal
3-Phenylpropiolaldehyde
3-Phenyl-2-propiolaldehyde
NSC 47568
3-Phenyl-2-propyn-1-al
Formylphenylacetylene
Phenylacetylenecarboxaldehyde
Phenylpropiolaldehyde
3-Phenylpropynal
Phenylpropynal
Phenylpropargylaldehyde
Benzenepropiolaldehyde
3-Phenyl-2-propynal
Propiolaldehyde, phenyl-
2-Propynal, 3-phenyl-
Identifiers:
SMILES:
O=CC#Cc1ccccc1
InChI:
InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.15 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 114-117 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | O=CC#CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0622 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H None | Legacy Database |
| cas-inchi-key | InChIKey=IDASOVSVRKONFS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 139-140 °C (decomp) None | Legacy Database |
| cas-name | Phenylpropynal None | Legacy Database |
| LogP | 1.2369999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14599999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 39.384000000000015 | RDKit |
