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1-Ethynyl-4-(Hexyloxy)Benzene
CAS: 79887-17-5 | C14H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79887-17-5
Molecular Formula:
C14H18O
Molecular Mass:
202.30 g/mol
Names and Synonyms:
1-Ethynyl-4-(Hexyloxy)Benzene
Benzene, 1-ethynyl-4-(hexyloxy)-
1-Ethynyl-4-(hexyloxy)benzene
4-(Hexyloxy)phenylacetylene
1-Ethynyl-4-hexyloxybenzene
1-Eth-1-ynyl-4-(hexyloxy)benzene
Identifiers:
SMILES:
C#Cc1ccc(OCCCCCC)cc1
InChI:
InChI=1S/C14H18O/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14/h2,8-11H,3,5-7,12H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.29699999999997 g/mol | RDKit | |
| 202.135765196 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14/h2,8-11H,3,5-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBIJVGKRGIADQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethynyl-4-(hexyloxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.6270000000000024 | RDKit |
| Molar Refractivity | 64.01400000000004 | RDKit |
