Formula of 3,3-dimethylpentyl acetate (C9H18O2)
Identification of 3,3-dimethylpentyl acetate Chemical Compound
Chemical Formula | C9H18O2 |
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Molecular Weight | 158.23802 g/mol |
IUPAC Name | 3,3-dimethylpentyl acetate |
SMILES String | CCC(C)(C)CCOC(C)=O |
InChI | InChI=1S/C9H18O2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3 |
InChIKey | CVPAJBLEYVYQPI-UHFFFAOYSA-N |
Chemical Formula Description
The 3,3-dimethylpentyl acetate molecule contains a total of 29 atom(s). There are 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of 3,3-dimethylpentyl acetate can therefore be written as:
C9H18O2
The chemical formula of 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate Molecule
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Structure Data File (SDF/MOL File) of 3,3-dimethylpentyl acetate
The structure data file (SDF/MOL File) of 3,3-dimethylpentyl acetate is available for download in the SDF page of 3,3-dimethylpentyl acetate providing the information about the atoms, bonds, connectivity and coordinates of 3,3-dimethylpentyl acetate, which is not completely available in the chemical formula representation. The 3,3-dimethylpentyl acetate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3,3-dimethylpentyl acetate
The chemical structure image of 3,3-dimethylpentyl acetate is available in chemical structure page of 3,3-dimethylpentyl acetate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3,3-dimethylpentyl acetate and the chemical bonds that hold the atoms together.
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Molecular weight of 3,3-dimethylpentyl acetate
The molecular weight of 3,3-dimethylpentyl acetate is available in molecular weight page of 3,3-dimethylpentyl acetate, 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 3,3-dimethylpentyl acetate.
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InChI (IUPAC International Chemical Identifier) information of 3,3-dimethylpentyl acetate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3,3-dimethylpentyl acetate is:
InChI=1S/C9H18O2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3
It can provide a standard way to encode the molecular information of 3,3-dimethylpentyl acetate 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 3,3-dimethylpentyl acetate is:
InChIKey=CVPAJBLEYVYQPI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3,3-dimethylpentyl acetate, but it needs to be linked to the full InChI to get back to the original structure of the 3,3-dimethylpentyl acetate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3,3-dimethylpentyl acetate
The 3,3-dimethylpentyl acetate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3,3-dimethylpentyl acetate including the registry numbers is given below, if available:
None available.
3,3-dimethylpentyl acetate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 3,3-dimethylpentyl acetate? |
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C9H18O2 |
How many atoms and what are they in the 3,3-dimethylpentyl acetate structure? |
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what are they in the 3,3-dimethylpentyl acetate structure? |
28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
What’s the molecular weight of 3,3-dimethylpentyl acetate? |
158.23802 g/mol |
What’s the SMILES string of 3,3-dimethylpentyl acetate? |
CCC(C)(C)CCOC(C)=O |
What’s the InChI of 3,3-dimethylpentyl acetate? |
InChI=1S/C9H18O2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3 |
What’s the InChIKey of 3,3-dimethylpentyl acetate? |
CVPAJBLEYVYQPI-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).