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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 Mass:
130.15 g/mol
Names and Synonyms:
Phenylpropynal
2-Propynal, 3-phenyl-
Propiolaldehyde, phenyl-
3-Phenyl-2-propynal
Benzenepropiolaldehyde
Phenylpropargylaldehyde
Phenylpropynal
3-Phenylpropynal
Phenylpropiolaldehyde
Phenylacetylenecarboxaldehyde
Formylphenylacetylene
3-Phenyl-2-propyn-1-al
NSC 47568
3-Phenyl-2-propiolaldehyde
3-Phenylpropiolaldehyde
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
Key Properties
Boiling Point
114-117 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
139-140 °C (decomp)
CAS Common Chemistry
Density
1.06 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 | 130.15 g/mol | CAS Common Chemistry |
| 130.14599999999996 g/mol | RDKit | |
| 130.041864812 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0622 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 114-117 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H | CAS Common Chemistry |
| InChI Key | InChIKey=IDASOVSVRKONFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C (decomp) | CAS Common Chemistry |
| Name | Phenylpropynal | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.2369999999999999 | RDKit |
| Molar Refractivity | 39.384000000000015 | RDKit |
