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Molecule
3-Methylphenylacetylene
CAS: 766-82-5 · C9H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 766-82-5
- Molecular Formula
- C9H8
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
766-82-5
SMILES
C#Cc1cccc(C)c1
InChI Key
RENYIDZOAFFNHC-UHFFFAOYSA-N
InChI
InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
Names and Synonyms
- 3-Methylphenylacetylene Synonym
- Benzene, 1-ethynyl-3-methyl- Synonym
- Toluene, m-ethynyl- Synonym
- 1-Ethynyl-3-methylbenzene Synonym
- m-Ethynyltoluene Synonym
- m-Tolylacetylene Synonym
- 3-Tolylacetylene Synonym
- 3-Methylphenylacetylene Synonym
- m-Methylphenylacetylene Synonym
- 3-Ethynyltoluene Synonym
- 1-Methyl-3-ethynylbenzene Synonym
- 3-Methylethynylbenzene Synonym
- (3-Methylphenyl)ethyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16299999999998 g/mol | RDKit | |
| 116.163 g/mol | RDKit | |
| 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 |
| 1.9763 | RDKit | |
| 1.84 | chempirical lib | |
| Molar Refractivity | 39.11400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 116.062600256 g/mol | RDKit |
| Boiling Point | 58-59 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8.
