Back to Search
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 Mass:
116.16 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
Key Properties
Boiling Point
183 °C
CAS Common Chemistry
Density
0.94 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 | 116.16 g/mol | CAS Common Chemistry |
| 116.16299999999995 g/mol | RDKit | |
| 116.062600256 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9409 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHUURDQYRGVEHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylphenylacetylene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.058 | RDKit |
| Molar Refractivity | 38.99400000000002 | RDKit |
