SDF/Mol File of 2-METHYL-2-HEPTANOL (C8H18O)
Identification of 2-METHYL-2-HEPTANOL Chemical Compound
Chemical Formula | C8H18O |
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Molecular Weight | 130.22792 g/mol |
IUPAC Name | 2-methylheptan-2-ol |
SMILES String | CCCCCC(C)(C)O |
InChI | InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3 |
InChIKey | ACBMYYVZWKYLIP-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-METHYL-2-HEPTANOL 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-METHYL-2-HEPTANOL 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-METHYL-2-HEPTANOL Molecule
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Chemical structure of 2-METHYL-2-HEPTANOL
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-METHYL-2-HEPTANOL is available in chemical structure page of 2-METHYL-2-HEPTANOL, 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-METHYL-2-HEPTANOL
The molecular weight of 2-METHYL-2-HEPTANOL is available in molecular weight page of 2-METHYL-2-HEPTANOL, 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-METHYL-2-HEPTANOL
The chemical formula of 2-METHYL-2-HEPTANOL is given in chemical formula page of 2-METHYL-2-HEPTANOL, 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-METHYL-2-HEPTANOL
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-METHYL-2-HEPTANOL is:
InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
It can provide a standard way to encode the molecular information of 2-METHYL-2-HEPTANOL 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-METHYL-2-HEPTANOL is:
InChIKey=ACBMYYVZWKYLIP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-METHYL-2-HEPTANOL, but it needs to be linked to the full InChI to get back to the original structure of the 2-METHYL-2-HEPTANOL since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-METHYL-2-HEPTANOL
The 2-METHYL-2-HEPTANOL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-METHYL-2-HEPTANOL including the registry numbers are listed below, if available:
- M0771
- MFCD00021845
- ANW-34240
- 7992AF
- 1,1-DIMETHYLHEXANOL-1
- 1,1-DIMETHYLHEXANOL
- 2-hydroxy-2-methyl-heptane
- 625-25-2
- 2-Heptanol, 2-methyl-
- 2-METHYL-2-HEPTANOL
2-METHYL-2-HEPTANOL Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-METHYL-2-HEPTANOL formula? |
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C8H18O |
How many atoms and what elements are included in the 2-METHYL-2-HEPTANOL molecule? |
27 atom(s) - 18 Hydrogen atom(s), 8 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2-METHYL-2-HEPTANOL structure? |
26 bond(s) - 8 non-H bond(s), 4 rotatable bond(s), 1 hydroxyl group(s), and 1 tertiary alcohol(s) |
What’s the 2-METHYL-2-HEPTANOL’s molar mass? |
130.22792 g/mol |
What’s the SMILES structure of 2-METHYL-2-HEPTANOL? |
CCCCCC(C)(C)O |
What’s the InChI code of 2-METHYL-2-HEPTANOL? |
InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3 |
What’s the InChIKey format of 2-METHYL-2-HEPTANOL? |
ACBMYYVZWKYLIP-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).