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1-Hexyn-1-Ylbenzene
CAS: 1129-65-3 | C12H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-65-3
Molecular Formula:
C12H14
Molecular Mass:
158.24 g/mol
Names and Synonyms:
1-Hexyn-1-Ylbenzene
Benzene, 1-hexyn-1-yl-
1-Hexyne, 1-phenyl-
Benzene, 1-hexynyl-
1-Hexyn-1-ylbenzene
1-Phenyl-1-hexyne
1-Butyl-2-phenylacetylene
Butylphenylacetylene
(1-Hexyn-1-yl)benzene
Hex-1-ynylbenzene
Identifiers:
SMILES:
CCCCC#Cc1ccccc1
InChI:
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3
Key Properties
Boiling Point
119-121 °C @ Press: 18 Torr
CAS Common Chemistry
Density
0.90 g/cm³
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 | 158.24 g/mol | CAS Common Chemistry |
| 158.244 g/mol | RDKit | |
| 158.109550448 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.899 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 119-121 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | C(#CCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBRLZTLFLNZEPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Hexyn-1-ylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2283000000000017 | RDKit |
| Molar Refractivity | 52.845000000000034 | RDKit |
