SDF/Mol File of 2-METHYLPENTANE (C6H14)
Identification of 2-METHYLPENTANE Chemical Compound
Chemical Formula | C6H14 |
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Molecular Weight | 86.17536 g/mol |
IUPAC Name | 2-methylpentane |
SMILES String | CCCC(C)C |
InChI | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 |
InChIKey | AFABGHUZZDYHJO-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-METHYLPENTANE 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 2-METHYLPENTANE 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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- CAS #: 64-17-5
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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 2-METHYLPENTANE Molecule
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Chemical structure of 2-METHYLPENTANE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-METHYLPENTANE is available in chemical structure page of 2-METHYLPENTANE, 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 2-METHYLPENTANE
The molecular weight of 2-METHYLPENTANE is available in molecular weight page of 2-METHYLPENTANE, 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 2-METHYLPENTANE
The chemical formula of 2-METHYLPENTANE is given in chemical formula page of 2-METHYLPENTANE, 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 2-METHYLPENTANE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-METHYLPENTANE is:
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
It can provide a standard way to encode the molecular information of 2-METHYLPENTANE 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 2-METHYLPENTANE is:
InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-METHYLPENTANE, but it needs to be linked to the full InChI to get back to the original structure of the 2-METHYLPENTANE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-METHYLPENTANE
The 2-METHYLPENTANE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-METHYLPENTANE including the registry numbers are listed below, if available:
- AR-1E4092
- Isohexanes (mixture of isomeric branched chain hexanes)
- I14-94579
- I14-62403
- I14-2688
- A801767
- M0382
- CAS-107-83-5
- RTR-001868
- 2-Methylpentane, >=95.0% (GC)
- MFCD00009406
- ANW-15852
- PROPYL, 1-ETHYL-2-METHYL-
- LTBB004353
- 2-Methylpentane, 99% 100ml
- (CH3)2CH(CH2)2CH3
- Hexanes, (60% n-hexane)
- Hexanes, Environmental Grade
- 49IB0U6MLD
- 2-Methylpentane, >=99%
- PENTYL, 4-METHYL-
- 2-Methylpentane, 5.0%
- 2-Methyl-pentane
- i-hexane
- Hexanes [FCC]
- Pentane, methyl-
- MFCD02179311
- 2-Methylpentane, analytical standard
- Methylpentane
- 43133-95-5
- iso-Hexan
- 73513-42-5
- 2-Methyl pentane
- Methyl pentane
- iso-hexane
- 1,1-Dimethylbutane
- Dimethylpropylmethane
- 2-Methylpentan
- 107-83-5
- Pentane, 2-methyl-
- Isohexane
2-METHYLPENTANE Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-METHYLPENTANE formula? |
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C6H14 |
How many atoms and what elements are included in the 2-METHYLPENTANE molecule? |
20 atom(s) - 14 Hydrogen atom(s) and 6 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the 2-METHYLPENTANE structure? |
19 bond(s) - 5 non-H bond(s) and 2 rotatable bond(s) |
What’s the 2-METHYLPENTANE’s molar mass? |
86.17536 g/mol |
What’s the SMILES structure of 2-METHYLPENTANE? |
CCCC(C)C |
What’s the InChI code of 2-METHYLPENTANE? |
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 |
What’s the InChIKey format of 2-METHYLPENTANE? |
AFABGHUZZDYHJO-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).