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Molecule
1-Ethynyl-4-(Hexyloxy)Benzene
CAS: 79887-17-5 · C14H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79887-17-5
- Molecular Formula
- C14H18O
- Molecular Mass
- 202.30 g/mol
Identifiers
CAS Registry Number
79887-17-5
SMILES
C#Cc1ccc(OCCCCCC)cc1
InChI Key
KBIJVGKRGIADQH-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Ethynyl-4-(Hexyloxy)Benzene Systematic Name
- Benzene, 1-ethynyl-4-(hexyloxy)- Synonym
- 1-Ethynyl-4-(hexyloxy)benzene Synonym
- 4-(Hexyloxy)phenylacetylene Synonym
- 1-Ethynyl-4-hexyloxybenzene Synonym
- 1-Eth-1-ynyl-4-(hexyloxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.29699999999997 g/mol | RDKit | |
| 202.297 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 |
| 3.627 | RDKit | |
| 3.5 | chempirical lib | |
| Molar Refractivity | 64.01400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 202.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
External Resources
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MW = 202.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O.
