Home Chemical Formula 1,1-DIMETHYLTETRALIN

Chemical Formula of 1,1-DIMETHYLTETRALIN (C12H16)

Identification of 1,1-DIMETHYLTETRALIN Chemical Compound

2D chemical structure image of 1,1-DIMETHYLTETRALIN
Chemical Formula C12H16
Molecular Weight 160.25544 g/mol
IUPAC Name 1,1-dimethyl-1,2,3,4-tetrahydronaphthalene
SMILES String CC1(C)CCCc2ccccc12
InChI InChI=1S/C12H16/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8H,5,7,9H2,1-2H3
InChIKey ABIPNDAVRBMCHV-UHFFFAOYSA-N

Chemical Formula Description

The 1,1-DIMETHYLTETRALIN molecule contains a total of 28 atom(s). There are 16 Hydrogen atom(s) and 12 Carbon atom(s). A chemical formula of 1,1-DIMETHYLTETRALIN can therefore be written as:

C12H16

The chemical formula of 1,1-DIMETHYLTETRALIN 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.

Ball-and-stick model of 1,1-DIMETHYLTETRALIN
Ball-and-stick model of 1,1-DIMETHYLTETRALIN

Additional Information for Identifying 1,1-DIMETHYLTETRALIN Molecule

  • Structure Data File (SDF) of 1,1-DIMETHYLTETRALIN

    The structure data file (SDF) of 1,1-DIMETHYLTETRALIN is available for download in the SDF page of 1,1-DIMETHYLTETRALIN providing the information about the atoms, bonds, connectivity and coordinates of 1,1-DIMETHYLTETRALIN, which is not completely available in the chemical formula representation. The 1,1-DIMETHYLTETRALIN structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 1,1-DIMETHYLTETRALIN

    The chemical structure image of 1,1-DIMETHYLTETRALIN is available in chemical structure page of 1,1-DIMETHYLTETRALIN, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 1,1-DIMETHYLTETRALIN and the chemical bonds that hold the atoms together.

  • Molecular weight of 1,1-DIMETHYLTETRALIN

    The molecular weight of 1,1-DIMETHYLTETRALIN is available in molecular weight page of 1,1-DIMETHYLTETRALIN, 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 1,1-DIMETHYLTETRALIN.

  • InChI (IUPAC International Chemical Identifier) information of 1,1-DIMETHYLTETRALIN

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1,1-DIMETHYLTETRALIN is:

    InChI=1S/C12H16/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8H,5,7,9H2,1-2H3

    It can provide a standard way to encode the molecular information of 1,1-DIMETHYLTETRALIN 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 1,1-DIMETHYLTETRALIN is:

    InChIKey=ABIPNDAVRBMCHV-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1,1-DIMETHYLTETRALIN, but it needs to be linked to the full InChI to get back to the original structure of the 1,1-DIMETHYLTETRALIN since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1,1-DIMETHYLTETRALIN

    The 1,1-DIMETHYLTETRALIN compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1,1-DIMETHYLTETRALIN including the registry numbers is given below, if available:

    • 1,1-DIMETHYLTETRALIN
    • 1985-59-7
    • 1,1-Dimethyl(1,2,3,4-tetrahydronaphthalene)
    • Naphthalene, 1,2,3,4-tetrahydro-1,1-dimethyl-
    • 1,1-dimethyl-1,2,3,4-tetrahydronaphthalene
    • 4,4-dimethyl-2,3-dihydro-1H-naphthalene
    • 1,2,3,4-tetrahydro-1,1-dimethylnaphthalene
    • 1,2,3,4-tetrahydro-4,4-dimethylnaphthalene

1,1-DIMETHYLTETRALIN Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 1,1-DIMETHYLTETRALIN?

    C12H16
  • How many atoms and what are they in the 1,1-DIMETHYLTETRALIN structure?

    28 atom(s) – 16 Hydrogen atom(s) and 12 Carbon atom(s)
  • How many chemical bonds and what are they in the 1,1-DIMETHYLTETRALIN structure?

    29 bond(s) – 13 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), 2 six-membered ring(s) and 1 ten-membered ring(s)
  • What’s the molecular weight of 1,1-DIMETHYLTETRALIN?

    160.25544 g/mol
  • What’s the SMILES string of 1,1-DIMETHYLTETRALIN?

    CC1(C)CCCc2ccccc12
  • What’s the InChI of 1,1-DIMETHYLTETRALIN?

    InChI=1S/C12H16/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8H,5,7,9H2,1-2H3
  • What’s the InChIKey of 1,1-DIMETHYLTETRALIN?

    ABIPNDAVRBMCHV-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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