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Molecule
5-Phenyl-1-Pentyne
CAS: 1823-14-9 · C11H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1823-14-9
- Molecular Formula
- C11H12
- Molecular Mass
- 144.22 g/mol
Identifiers
CAS Registry Number
1823-14-9
SMILES
C#CCCCc1ccccc1
InChI Key
KOSORCNALVBYBP-UHFFFAOYSA-N
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2
Names and Synonyms
- 5-Phenyl-1-Pentyne Synonym
- Benzene, 4-pentyn-1-yl- Synonym
- 1-Pentyne, 5-phenyl- Synonym
- Benzene, 4-pentynyl- Synonym
- 4-Pentyn-1-ylbenzene Synonym
- 5-Phenyl-1-pentyne Synonym
- 1-Phenyl-4-pentyne Synonym
- NSC 102794 Synonym
- 4-Pentynylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.21699999999998 g/mol | RDKit | |
| 144.217 g/mol | RDKit | |
| Canonical SMILES | C#CCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOSORCNALVBYBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-106 °C @ Solvent: Chloroform, Hexane | CAS Common Chemistry |
| Name | 5-Phenyl-1-pentyne | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.642500000000001 | RDKit |
| 2.6425 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 48.21300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 144.093900384 g/mol | RDKit |
| Boiling Point | 94 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 144.22 g/mol. Edit any field — others recompute live.
