SDF/Mol File of BUTANE (C4H10)
Identification of BUTANE Chemical Compound
| Chemical Formula | C4H10 |
|---|---|
| Molecular Weight | 58.1222 g/mol |
| IUPAC Name | butane |
| SMILES String | CCCC |
| InChI | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 |
| InChIKey | IJDNQMDRQITEOD-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of BUTANE is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of BUTANE molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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
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Additional Information for Identifying BUTANE Molecule
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Chemical structure of BUTANE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of BUTANE is available in chemical structure page of BUTANE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of BUTANE
The molecular weight of BUTANE is available in molecular weight page of BUTANE, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of BUTANE
The chemical formula of BUTANE is given in chemical formula page of BUTANE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of BUTANE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of BUTANE is:
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
It can provide a standard way to encode the molecular information of BUTANE to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of BUTANE is:
InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for BUTANE, but it needs to be linked to the full InChI to get back to the original structure of the BUTANE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of BUTANE
The BUTANE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of BUTANE including the registry numbers are listed below, if available:
- butyl
- SBU
- 68551-21-3
- 06005800-A997-4214-BF1C-5063E9E46167
- Butane, fuel for Micro Torch, contains no CFC gases
- Butane or butane mixtures [UN1011] [Flammable gas]
- Butane or butane mixtures [UN1011] [Flammable gas]
- I14-9541
- D03186
- R-600
- B0677
- 68514-31-8
- 68476-42-6
- UN 1011
- MFCD00009424
- PROPYL, 1-METHYL- (9CI)
- E-943a
- E 943a
- Jsp000618
- Mixed (C1-C4) hydrocarbons from crude distillation
- Mixed (C1-C4) hydrocarbons from thermal cracking
- Mixed (C1-C4) gases from polymerization process
- 6LV4FOR43R
- Butane or butane mixtures
- Freon 600
- Butane, 99%
- Butane-propane mixture
- 1,2-dimethyl-ethane
- Butane (NF)
- 1,2-dimethylethane
- n-Butane(Fine)
- Sec-Butyl Group
- n-Butan
- Mixed (C1-C4) hydrocarbons from absorber
- Hydrocarbons, C4-5
- Hydrocarbons, C1-4
- Butane [USAN]
- NBU
- 68527-17-3
- n-C4H10
- E943a
- R 600
- A 21
- HC 600
- Butyl Group
- A 21 (lowing agent)
- HC 600 (hydrocarbon)
- Butani [Italian]
- R 600 (alkane)
- Butanen [Dutch]
- Butane, pure
- Butyl hydride
- Butani
- Butanen
- butan
- Methylethylmethane
- 106-97-8
- Diethyl
- n-Butane
BUTANE Identification Summary Frequently Asked Questions (FAQs)
| What’s the BUTANE formula? |
|---|
| C4H10 |
| How many atoms and what elements are included in the BUTANE molecule? |
| 14 atom(s) - 10 Hydrogen atom(s) and 4 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the BUTANE structure? |
| 13 bond(s) - 3 non-H bond(s) and 1 rotatable bond(s) |
| What’s the BUTANE’s molar mass? |
| 58.1222 g/mol |
| What’s the SMILES structure of BUTANE? |
| CCCC |
| What’s the InChI code of BUTANE? |
| InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 |
| What’s the InChIKey format of BUTANE? |
| IJDNQMDRQITEOD-UHFFFAOYSA-N |
1415
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).