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Molecule
Methylphenylacetylene
CAS: 673-32-5 · C9H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 673-32-5
- Molecular Formula
- C9H8
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
673-32-5
SMILES
CC#Cc1ccccc1
InChI Key
GHUURDQYRGVEHX-UHFFFAOYSA-N
InChI
InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
Names and Synonyms
- Methylphenylacetylene Synonym
- Benzene, 1-propyn-1-yl- Synonym
- Benzene, (1-propynyl)- Synonym
- Benzene, 1-propynyl- Synonym
- Propyne, 1-phenyl- Synonym
- Propine, 1-phenyl- Synonym
- 1-Propyn-1-ylbenzene Synonym
- 1-Phenylpropyne Synonym
- Phenylmethylacetylene Synonym
- 1-Phenyl-1-propyne Synonym
- Methylphenylacetylene Synonym
- 1-Methyl-2-phenylacetylene Synonym
- 1-Propynylbenzene Synonym
- Methylphenylethyne Synonym
- 3-Phenyl-2-propyne Synonym
- (2-Methylethynyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16299999999995 g/mol | RDKit | |
| 116.163 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9409 g/cm3 @ 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 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8.
