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5-Phenyl-1-Pentyne
CAS: 1823-14-9 | C11H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1823-14-9
Molecular Formula:
C11H12
Molecular Mass:
144.22 g/mol
Names and Synonyms:
5-Phenyl-1-Pentyne
Benzene, 4-pentyn-1-yl-
1-Pentyne, 5-phenyl-
Benzene, 4-pentynyl-
4-Pentyn-1-ylbenzene
5-Phenyl-1-pentyne
1-Phenyl-4-pentyne
NSC 102794
4-Pentynylbenzene
Identifiers:
SMILES:
C#CCCCc1ccccc1
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
Key Properties
Boiling Point
94 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
103-106 °C @ Solvent: Chloroform, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.21699999999998 g/mol | RDKit | |
| 144.093900384 g/mol | RDKit | |
| Boiling Point | 94 °C @ Press: 50 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 48.21300000000003 | RDKit |
