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Molecule
1-Hexyn-1-Ylbenzene
CAS: 1129-65-3 · C12H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1129-65-3
- Molecular Formula
- C12H14
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
1129-65-3
SMILES
CCCCC#Cc1ccccc1
InChI Key
VBRLZTLFLNZEPZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Hexyn-1-Ylbenzene Systematic Name
- Benzene, 1-hexyn-1-yl- Synonym
- 1-Hexyne, 1-phenyl- Synonym
- Benzene, 1-hexynyl- Synonym
- 1-Hexyn-1-ylbenzene Synonym
- 1-Phenyl-1-hexyne Synonym
- 1-Butyl-2-phenylacetylene Synonym
- Butylphenylacetylene Synonym
- (1-Hexyn-1-yl)benzene Synonym
- Hex-1-ynylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.244 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.899 g/cm3 @ 17 °C | 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 |
| 3.2283 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 52.845000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 158.109550448 g/mol | RDKit |
| Boiling Point | 119-121 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 158.24 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14.
