SDF/Mol File of Isobutyl valerate (C9H18O2)
Identification of Isobutyl valerate Chemical Compound
| Chemical Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.23802 g/mol |
| IUPAC Name | 2-methylpropyl pentanoate |
| SMILES String | CCCCC(=O)OCC(C)C |
| InChI | InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | ADNADZOSMJDVIS-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Isobutyl valerate 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 valerate 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 valerate Molecule
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Chemical structure of Isobutyl valerate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Isobutyl valerate is available in chemical structure page of Isobutyl valerate, 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 valerate
The molecular weight of Isobutyl valerate is available in molecular weight page of Isobutyl valerate, 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 valerate
The chemical formula of Isobutyl valerate is given in chemical formula page of Isobutyl valerate, 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 valerate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Isobutyl valerate is:
InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
It can provide a standard way to encode the molecular information of Isobutyl valerate 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 valerate is:
InChIKey=ADNADZOSMJDVIS-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Isobutyl valerate, but it needs to be linked to the full InChI to get back to the original structure of the Isobutyl valerate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isobutyl valerate
The Isobutyl valerate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Isobutyl valerate including the registry numbers are listed below, if available:
- Pentanoic acid,2-methylpropyl Ester
- 2-Methyl-1-propyl n-valerate
- 2-Methylpropyl valerate
- Isobutyl valerinate
- Isobutyl n-valerate
- 9N1Y3169HV
- iso-Butyl Valerate
- Valeric acid, isobutyl ester
- Isobutyl pentanoate
- Pentanoic acid, 2-methylpropyl ester
- 10588-10-0
- Isobutyl valerate
Isobutyl valerate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Isobutyl valerate formula? |
|---|
| C9H18O2 |
| How many atoms and what elements are included in the Isobutyl valerate molecule? |
| 29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Isobutyl valerate structure? |
| 28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the Isobutyl valerate’s molar mass? |
| 158.23802 g/mol |
| What’s the SMILES structure of Isobutyl valerate? |
| CCCCC(=O)OCC(C)C |
| What’s the InChI code of Isobutyl valerate? |
| InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3 |
| What’s the InChIKey format of Isobutyl valerate? |
| ADNADZOSMJDVIS-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).