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Methylphenylacetylene
CAS: 673-32-5 | C9H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
673-32-5
Molecular Formula:
C9H8
Molecular Weight:
116.16299999999995 g/mol
Names and Synonyms:
Methylphenylacetylene
Benzene, 1-propyn-1-yl-
Benzene, (1-propynyl)-
Benzene, 1-propynyl-
Propyne, 1-phenyl-
Propine, 1-phenyl-
1-Propyn-1-ylbenzene
1-Phenylpropyne
Phenylmethylacetylene
1-Phenyl-1-propyne
Methylphenylacetylene
1-Methyl-2-phenylacetylene
1-Propynylbenzene
Methylphenylethyne
3-Phenyl-2-propyne
(2-Methylethynyl)benzene
Identifiers:
SMILES:
CC#Cc1ccccc1
InChI:
InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 183 °C None | Legacy Database |
| cas-canonical-smile | C(#CC)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9409 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GHUURDQYRGVEHX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methylphenylacetylene None | Legacy Database |
| LogP | 2.058 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.99400000000002 | RDKit |
