Formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester (C13H24O4)
Identification of Propan-1,3-dioic acid, di[3-methylbutyl] ester Chemical Compound
Chemical Formula | C13H24O4 |
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Molecular Weight | 244.32726 g/mol |
IUPAC Name | 1,3-bis(3-methylbutyl) propanedioate |
SMILES String | CC(C)CCOC(=O)CC(=O)OCCC(C)C |
InChI | InChI=1S/C13H24O4/c1-10(2)5-7-16-12(14)9-13(15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3 |
InChIKey | MZXKSEBRMIOIIE-UHFFFAOYSA-N |
Chemical Formula Description
The Propan-1,3-dioic acid, di[3-methylbutyl] ester molecule contains a total of 41 atom(s). There are 24 Hydrogen atom(s), 13 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester can therefore be written as:
C13H24O4
The chemical formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Propan-1,3-dioic acid, di[3-methylbutyl] ester Molecule
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Structure Data File (SDF/MOL File) of Propan-1,3-dioic acid, di[3-methylbutyl] ester
The structure data file (SDF/MOL File) of Propan-1,3-dioic acid, di[3-methylbutyl] ester is available for download in the SDF page of Propan-1,3-dioic acid, di[3-methylbutyl] ester providing the information about the atoms, bonds, connectivity and coordinates of Propan-1,3-dioic acid, di[3-methylbutyl] ester, which is not completely available in the chemical formula representation. The Propan-1,3-dioic acid, di[3-methylbutyl] ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Propan-1,3-dioic acid, di[3-methylbutyl] ester
The chemical structure image of Propan-1,3-dioic acid, di[3-methylbutyl] ester is available in chemical structure page of Propan-1,3-dioic acid, di[3-methylbutyl] ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester and the chemical bonds that hold the atoms together.
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Molecular weight of Propan-1,3-dioic acid, di[3-methylbutyl] ester
The molecular weight of Propan-1,3-dioic acid, di[3-methylbutyl] ester is available in molecular weight page of Propan-1,3-dioic acid, di[3-methylbutyl] ester, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester.
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InChI (IUPAC International Chemical Identifier) information of Propan-1,3-dioic acid, di[3-methylbutyl] ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Propan-1,3-dioic acid, di[3-methylbutyl] ester is:
InChI=1S/C13H24O4/c1-10(2)5-7-16-12(14)9-13(15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3
It can provide a standard way to encode the molecular information of Propan-1,3-dioic acid, di[3-methylbutyl] ester 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 Propan-1,3-dioic acid, di[3-methylbutyl] ester is:
InChIKey=MZXKSEBRMIOIIE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Propan-1,3-dioic acid, di[3-methylbutyl] ester, but it needs to be linked to the full InChI to get back to the original structure of the Propan-1,3-dioic acid, di[3-methylbutyl] ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Propan-1,3-dioic acid, di[3-methylbutyl] ester
The Propan-1,3-dioic acid, di[3-methylbutyl] ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Propan-1,3-dioic acid, di[3-methylbutyl] ester including the registry numbers is given below, if available:
- Propan-1,3-dioicacid,di[3-methylbutyl]ester
- Malonic acid, di(3-methylbutyl) ester
- bis(3-methylbutyl) propanedioate
- Diisopentyl malonate #
- 64617-96-5
- Propan-1,3-dioic acid, di[3-methylbutyl] ester
Propan-1,3-dioic acid, di[3-methylbutyl] ester Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Propan-1,3-dioic acid, di[3-methylbutyl] ester? |
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C13H24O4 |
How many atoms and what are they in the Propan-1,3-dioic acid, di[3-methylbutyl] ester structure? |
41 atom(s) - 24 Hydrogen atom(s), 13 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what are they in the Propan-1,3-dioic acid, di[3-methylbutyl] ester structure? |
40 bond(s) - 16 non-H bond(s), 2 multiple bond(s), 10 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
What’s the molecular weight of Propan-1,3-dioic acid, di[3-methylbutyl] ester? |
244.32726 g/mol |
What’s the SMILES string of Propan-1,3-dioic acid, di[3-methylbutyl] ester? |
CC(C)CCOC(=O)CC(=O)OCCC(C)C |
What’s the InChI of Propan-1,3-dioic acid, di[3-methylbutyl] ester? |
InChI=1S/C13H24O4/c1-10(2)5-7-16-12(14)9-13(15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3 |
What’s the InChIKey of Propan-1,3-dioic acid, di[3-methylbutyl] ester? |
MZXKSEBRMIOIIE-UHFFFAOYSA-N |
1435
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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).