Back to Search
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 Weight:
144.21699999999998 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.642500000000001 | RDKit |
| molecular_mass | 144.22 g/mol | Legacy Database |
| cas-boiling-point | 94 °C @ Press: 50 Torr None | Legacy Database |
| cas-canonical-smile | C#CCCCC=1C=CC=CC1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=KOSORCNALVBYBP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103-106 °C @ Solvent: Chloroform, Hexane None | Legacy Database |
| cas-name | 5-Phenyl-1-pentyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.21300000000003 | RDKit |
