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1-Pentyn-1-Ylbenzene
CAS: 4250-81-1 | C11H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4250-81-1
Molecular Formula:
C11H12
Molecular Weight:
144.21699999999998 g/mol
Names and Synonyms:
1-Pentyn-1-Ylbenzene
Benzene, 1-pentyn-1-yl-
1-Pentyne, 1-phenyl-
Benzene, 1-pentynyl-
1-Pentyn-1-ylbenzene
1-Phenyl-1-pentyne
1-Phenyl-2-propylacetylene
Phenylpropylacetylene
1-Pentynylbenzene
Pent-1-yn-1-ylbenzene
Identifiers:
SMILES:
CCCC#Cc1ccccc1
InChI:
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.22 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 198-200 °C None | Legacy Database |
| cas-canonical-smile | C(#CCCC)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9138 g/cm3 @ Temp: 9 °C None | Legacy Database |
| cas-inchi | InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DEGIOKWPYFOHGH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pentyn-1-ylbenzene None | Legacy Database |
| LogP | 2.8382000000000014 | RDKit |
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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.22800000000003 | RDKit |
