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3-Methylphenylacetylene
CAS: 766-82-5 | C9H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-82-5
Molecular Formula:
C9H8
Molecular Mass:
116.16 g/mol
Names and Synonyms:
3-Methylphenylacetylene
Benzene, 1-ethynyl-3-methyl-
Toluene, m-ethynyl-
1-Ethynyl-3-methylbenzene
m-Ethynyltoluene
m-Tolylacetylene
3-Tolylacetylene
3-Methylphenylacetylene
m-Methylphenylacetylene
3-Ethynyltoluene
1-Methyl-3-ethynylbenzene
3-Methylethynylbenzene
(3-Methylphenyl)ethyne
Identifiers:
SMILES:
C#Cc1cccc(C)c1
InChI:
InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
Key Properties
Boiling Point
58-59 °C @ Press: 14 Torr
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 |
| 116.16299999999998 g/mol | RDKit | |
| 116.062600256 g/mol | RDKit | |
| Boiling Point | 58-59 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RENYIDZOAFFNHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 1.97632 | RDKit |
| Molar Refractivity | 39.11400000000001 | RDKit |
