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Molecule
4-(1-Hexyn-1-Yl)Benzaldehyde
CAS: 175203-90-4 · C13H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-90-4
- Molecular Formula
- C13H14O
- Molecular Mass
- 186.25 g/mol
Identifiers
CAS Registry Number
175203-90-4
SMILES
CCCCC#Cc1ccc(C=O)cc1
InChI Key
MDAJCLIURGBJKY-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-4H2,1H3
Names and Synonyms
- 4-(1-Hexyn-1-Yl)Benzaldehyde Synonym
- Benzaldehyde, 4-(1-hexyn-1-yl)- Synonym
- Benzaldehyde, 4-(1-hexynyl)- Synonym
- 4-(1-Hexyn-1-yl)benzaldehyde Synonym
- 1-(4-Formylphenyl)-1-hexyne Synonym
- 4-(Hex-1-ynyl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.254 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 |
| 3.0408 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 58.23250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 186.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O.
