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Formula of Trans-.alpha.-Necrodyl acetate (C12H20O2)

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2D chemical structure image of trans-.alpha.-Necrodyl acetate
Chemical Formula C12H20O2
Molecular Weight 196.286 g/mol
IUPAC Name [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
SMILES String CC1C(=CC(COC(C)=O)C1(C)C)C
InChI InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1
InChIKey LZTCNNXHQNNINB-GXSJLCMTSA-N
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Chemical Formula Description

The trans-.alpha.-Necrodyl acetate molecule contains a total of 34 atom(s). There are 20 Hydrogen atom(s), 12 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of trans-.alpha.-Necrodyl acetate can therefore be written as:

C12H20O2

The chemical formula of trans-.alpha.-Necrodyl 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.

3D chemical structure image of trans-.alpha.-Necrodyl acetate
Ball-and-stick model of trans-.alpha.-Necrodyl acetate

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  • CAS #: 64-17-5
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Additional Information for Identifying Trans-.alpha.-Necrodyl acetate Molecule


  • InChI (IUPAC International Chemical Identifier) information of trans-.alpha.-Necrodyl acetate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of trans-.alpha.-Necrodyl acetate is:

    InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1

    It can provide a standard way to encode the molecular information of trans-.alpha.-Necrodyl 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 trans-.alpha.-Necrodyl acetate is:

    InChIKey=LZTCNNXHQNNINB-GXSJLCMTSA-N

    The InChIKey may allow easier web searches for trans-.alpha.-Necrodyl acetate, but it needs to be linked to the full InChI to get back to the original structure of the trans-.alpha.-Necrodyl acetate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of trans-.alpha.-Necrodyl acetate

    The trans-.alpha.-Necrodyl acetate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of trans-.alpha.-Necrodyl acetate including the registry numbers is given below, if available:

    • trans-.alpha.-Necrodyl acetate

Trans-.alpha.-Necrodyl acetate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of trans-.alpha.-Necrodyl acetate?
C12H20O2
How many atoms and what are they in the trans-.alpha.-Necrodyl acetate structure?
34 atom(s) - 20 Hydrogen atom(s), 12 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what are they in the trans-.alpha.-Necrodyl acetate structure?
34 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), and 1 ester(s) (aliphatic)
What’s the molecular weight of trans-.alpha.-Necrodyl acetate?
196.286 g/mol
What’s the SMILES string of trans-.alpha.-Necrodyl acetate?
CC1C(=CC(COC(C)=O)C1(C)C)C
What’s the InChI of trans-.alpha.-Necrodyl acetate?
InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1
What’s the InChIKey of trans-.alpha.-Necrodyl acetate?
LZTCNNXHQNNINB-GXSJLCMTSA-N