Structure of 1-BUTYNE (C4H6)
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| Chemical Formula | C4H6 |
|---|---|
| Molecular Weight | 54.09044 g/mol |
| IUPAC Name | but-1-yne |
| SMILES String | CCC#C |
| InChI | InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 |
| InChIKey | KDKYADYSIPSCCQ-UHFFFAOYSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 1-BUTYNE molecule contains a total of 9 bond(s). There are 3 non-H bond(s), 1 multiple bond(s), and 1 triple bond(s). Images of the chemical structure of 1-BUTYNE are given below:
The 2D chemical structure image of 1-BUTYNE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1-BUTYNE are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 1-BUTYNE is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 1-BUTYNE. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 1-BUTYNE is provided here.
The 1-BUTYNE molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 1-BUTYNE molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 1-BUTYNE can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying 1-BUTYNE Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 1-BUTYNE
The SMILES string of 1-BUTYNE is CCC#C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 1-BUTYNE.
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Structure Data File (SDF/MOL File) of 1-BUTYNE
The structure data file (SDF/MOL File) of 1-BUTYNE is available for download in the SDF page of 1-BUTYNE, which provides the information about the atoms, bonds, connectivity and coordinates of 1-BUTYNE. The 1-BUTYNE structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 1-BUTYNE
The molecular formula of 1-BUTYNE is available in chemical formula page of 1-BUTYNE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 1-BUTYNE
The molecular weight of 1-BUTYNE is available in molecular weight page of 1-BUTYNE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 1-BUTYNE
The 1-BUTYNE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 1-BUTYNE including the various registry numbers, if available:
- AR-1C2177
- 3B1-000310
- Ethylacetylene, inhibited [UN2452] [Flammable gas]
- Ethylacetylene, inhibited [UN2452] [Flammable gas]
- B0748
- 1-BUTYNE 3-(1-ETHOXYETHOXY)-
- UN 2452
- MFCD00039944
- C2H5C.$.CH
- A6B47CPN6W
- 1-Butyne, >=98%
- Ethylacetylene, inhibited
- CH=CCHCH3
- ethylacetylene,inhibited
- n-but-1-yne
- C2H5CequivCH
- but-1-en-1,2-diyl
- Ethyl acetylene, inhibited
- Butyne-1
- Ethylethyne
- 107-00-6
- Ethyl acetylene
- Ethylacetylene
- 1-BUTYNE
1-BUTYNE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 1-BUTYNE? |
|---|
| C4H6 |
| How many atoms and what are the elements included the 1-BUTYNE molecule? |
| 10 atom(s) - 6 Hydrogen atom(s) and 4 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are included the 1-BUTYNE structure? |
| 9 bond(s) - 3 non-H bond(s), 1 multiple bond(s), and 1 triple bond(s) |
| What’s the 1-BUTYNE’s molecular weight? |
| 54.09044 g/mol |
| What’s the SMILES code of 1-BUTYNE? |
| CCC#C |
| What’s the InChI string of 1-BUTYNE? |
| InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 |
| What’s the InChIKey code of 1-BUTYNE? |
| KDKYADYSIPSCCQ-UHFFFAOYSA-N |