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Molecule
1-Ethyl-4-Ethynylbenzene
CAS: 40307-11-7 · C10H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40307-11-7
- Molecular Formula
- C10H10
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
40307-11-7
SMILES
C#Cc1ccc(CC)cc1
InChI Key
ZNTJVJSUNSUMPP-UHFFFAOYSA-N
InChI
InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
Names and Synonyms
- 1-Ethyl-4-Ethynylbenzene Synonym
- Benzene, 1-ethyl-4-ethynyl- Synonym
- 1-Ethyl-4-ethynylbenzene Synonym
- p-Ethylphenylacetylene Synonym
- p-Ethylethynylbenzene Synonym
- 4-Ethylphenylacetylene Synonym
- 4-Ethyl-1-ethynylbenzene Synonym
- 2-(4-Ethylphenyl)acetylene Synonym
- 1-Ethynyl-4-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| Canonical SMILES | C#CC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNTJVJSUNSUMPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-4-ethynylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2302999999999997 | RDKit |
| 2.2303 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 43.755000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 130.07825032 g/mol | RDKit |
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 = 130.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10.
