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Molecule
4-Pentylphenylacetylene
CAS: 79887-10-8 · C13H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79887-10-8
- Molecular Formula
- C13H16
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
79887-10-8
SMILES
C#Cc1ccc(CCCCC)cc1
InChI Key
APGNXGIUUTWIRE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
Names and Synonyms
- 4-Pentylphenylacetylene Systematic Name
- Benzene, 1-ethynyl-4-pentyl- Synonym
- 1-Ethynyl-4-pentylbenzene Synonym
- 4-Pentylphenylacetylene Synonym
- 4-(1-Pentyl)phenylacetylene Synonym
- (4-Amylphenyl)acetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.27100000000002 g/mol | RDKit | |
| 172.271 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APGNXGIUUTWIRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >240 °C (decomp) | CAS Common Chemistry |
| Name | 4-Pentylphenylacetylene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4006000000000025 | RDKit |
| 3.4006 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 57.60600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 172.125200512 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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16.
