SDF/Mol File of Isobutyl iodide (C4H9I)
Identification of Isobutyl iodide Chemical Compound
| Chemical Formula | C4H9I |
|---|---|
| Molecular Weight | 184.01873 g/mol |
| IUPAC Name | 1-iodo-2-methylpropane |
| SMILES String | CC(C)CI |
| InChI | InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3 |
| InChIKey | BTUGGGLMQBJCBN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Isobutyl iodide 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 Isobutyl iodide 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Isobutyl iodide Molecule
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Chemical structure of Isobutyl iodide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Isobutyl iodide is available in chemical structure page of Isobutyl iodide, 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 Isobutyl iodide
The molecular weight of Isobutyl iodide is available in molecular weight page of Isobutyl iodide, 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 Isobutyl iodide
The chemical formula of Isobutyl iodide is given in chemical formula page of Isobutyl iodide, 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 Isobutyl iodide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Isobutyl iodide is:
InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3
It can provide a standard way to encode the molecular information of Isobutyl iodide 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 Isobutyl iodide is:
InChIKey=BTUGGGLMQBJCBN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Isobutyl iodide, but it needs to be linked to the full InChI to get back to the original structure of the Isobutyl iodide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isobutyl iodide
The Isobutyl iodide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Isobutyl iodide including the registry numbers are listed below, if available:
- 1-Iodo-2-methylpropane, contains copper as stabilizer, 97%
- F2190-0185
- I14-17194
- J-802035
- A828543
- I0322
- RTR-018296
- 82IJ6B9708
- MFCD00001084
- ANW-42898
- PROPANE, 1-IODO-2-METHYL
- 1-iodanyl-2-methyl-propane
- Propane,1-iodo-2-methyl-
- 1-IODO-ISO-BUTANE
- 1-IODOMETHYLPROPANE
- 3-iodo-2-methylpropane
- BBV-42302688
- iso-C4H9I
- sJPHAVIKUP@
- Iodo-2-methylpropane
- 2-methyl-iodopropane
- 2-methylpropyliodide
- 1-iodoisobutane
- isobutyl iodine
- iodoisobutane
- 1-iodo-2-methyl-propane
- 1-iodo-2-methyl propane
- 1-Jod-2-methylpropan [Czech]
- iso-butyl iodide
- 1-Jod-2-methylpropan
- isobutyliodide
- Isobutyljodid [Czech]
- 2-Methylpropyl iodide
- Primary isobutyl iodide
- Isobutyljodid
- Propane, 1-iodo-2-methyl-
- 513-38-2
- Isobutyl iodide
Isobutyl iodide Identification Summary Frequently Asked Questions (FAQs)
| What’s the Isobutyl iodide formula? |
|---|
| C4H9I |
| How many atoms and what elements are included in the Isobutyl iodide molecule? |
| 14 atom(s) - 9 Hydrogen atom(s), 4 Carbon atom(s), and 1 Iodine atom(s) |
| How many chemical bonds and what kind of bonds are in the Isobutyl iodide structure? |
| 13 bond(s) - 4 non-H bond(s) |
| What’s the Isobutyl iodide’s molar mass? |
| 184.01873 g/mol |
| What’s the SMILES structure of Isobutyl iodide? |
| CC(C)CI |
| What’s the InChI code of Isobutyl iodide? |
| InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3 |
| What’s the InChIKey format of Isobutyl iodide? |
| BTUGGGLMQBJCBN-UHFFFAOYSA-N |
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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).