Molecular Weight of 1-Methylpropyl cyanoacetate (C7H11NO2)
Identification of 1-Methylpropyl cyanoacetate Chemical Compound
| Chemical Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.16774 g/mol |
| IUPAC Name | butan-2-yl 2-cyanoacetate |
| SMILES String | CCC(C)OC(=O)CC#N |
| InChI | InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3 |
| InChIKey | IIVQCYBAMCISPI-UHFFFAOYSA-N |
Molecular Weight Description
The 1-Methylpropyl cyanoacetate molecule consists of 11 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) - a total of 21 atom(s). The molecular weight of 1-Methylpropyl cyanoacetate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 141.16774 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- 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 1-Methylpropyl cyanoacetate Molecule
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Structure Data File (SDF/MOL File) of 1-Methylpropyl cyanoacetate
The structure data file (SDF/MOL File) of 1-Methylpropyl cyanoacetate is available for download in the SDF page of 1-Methylpropyl cyanoacetate, which provides the information on atoms, bonds, connectivity and coordinates of 1-Methylpropyl cyanoacetate. The 1-Methylpropyl cyanoacetate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of 1-Methylpropyl cyanoacetate
The molecular structure image of 1-Methylpropyl cyanoacetate is available in chemical structure page of 1-Methylpropyl cyanoacetate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 1-Methylpropyl cyanoacetate and the chemical bonds that hold the atoms together.
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Chemical formula of 1-Methylpropyl cyanoacetate
The molecular formula of 1-Methylpropyl cyanoacetate is given in chemical formula page of 1-Methylpropyl cyanoacetate, 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 1-Methylpropyl cyanoacetate
In addition to the molecular weight information, the structural information of 1-Methylpropyl cyanoacetate in a textual expression is available via InChi. The full standard InChI of 1-Methylpropyl cyanoacetate is given below:
InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3
It can provide a way to encode the molecular information of 1-Methylpropyl cyanoacetate 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 1-Methylpropyl cyanoacetate is:
InChIKey=IIVQCYBAMCISPI-UHFFFAOYSA-N
It may allow easier web searches for 1-Methylpropyl cyanoacetate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 1-Methylpropyl cyanoacetate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-Methylpropyl cyanoacetate
There may be different names of the 1-Methylpropyl cyanoacetate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- Acetic acid, 2-cyano-,1-methylpropyl ester
- Acetic acid, cyano-, 1-methylpropyl ester
- AR-1L4074
- SEC-BUTYL 2-CYANOACETATE
- Cyanoacetic acid sec-butyl ester
- 14447-16-6
- sec-butyl cyanoacetate
- 1-Methylpropyl cyanoacetate
1-Methylpropyl cyanoacetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of 1-Methylpropyl cyanoacetate? |
|---|
| C7H11NO2 |
| How many atoms and what are the elements in the 1-Methylpropyl cyanoacetate molecule? |
| 21 atom(s) - 11 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the 1-Methylpropyl cyanoacetate structure? |
| 20 bond(s) - 9 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 triple bond(s), 1 ester(s) (aliphatic), and 1 nitrile(s) (aliphatic) |
| What’s the molar mass of 1-Methylpropyl cyanoacetate? |
| 141.16774 g/mol |
| What’s the SMILES format of 1-Methylpropyl cyanoacetate? |
| CCC(C)OC(=O)CC#N |
| What’s the InChI format of 1-Methylpropyl cyanoacetate? |
| InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3 |
| What’s the InChIKey string of 1-Methylpropyl cyanoacetate? |
| IIVQCYBAMCISPI-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).