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4-(1-Hexyn-1-Yl)Benzaldehyde
CAS: 175203-90-4 | C13H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-90-4
Molecular Formula:
C13H14O
Molecular Mass:
186.25 g/mol
Names and Synonyms:
4-(1-Hexyn-1-Yl)Benzaldehyde
Benzaldehyde, 4-(1-hexyn-1-yl)-
Benzaldehyde, 4-(1-hexynyl)-
4-(1-Hexyn-1-yl)benzaldehyde
1-(4-Formylphenyl)-1-hexyne
4-(Hex-1-ynyl)benzaldehyde
Identifiers:
SMILES:
CCCCC#Cc1ccc(C=O)cc1
InChI:
InChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-4H2,1H3
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 | 186.25 g/mol | CAS Common Chemistry |
| 186.254 g/mol | RDKit | |
| 186.104465068 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C#CCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDAJCLIURGBJKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Hexyn-1-yl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0408000000000017 | RDKit |
| Molar Refractivity | 58.23250000000004 | RDKit |
