Home Chemical Formula Isopropyl crotonate

Chemical Formula of Isopropyl crotonate (C7H12O2)

Identification of Isopropyl crotonate Chemical Compound

2D chemical structure image of Isopropyl crotonate
Chemical Formula C7H12O2
Molecular Weight 128.16898 g/mol
IUPAC Name propan-2-yl (2E)-but-2-enoate
SMILES String CC=CC(=O)OC(C)C
InChI InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+
InChIKey AABBHSMFGKYLKE-SNAWJCMRSA-N

Chemical Formula Description

The Isopropyl crotonate molecule contains a total of 21 atom(s). There are 12 Hydrogen atom(s), 7 Carbon atom(s) and 2 Oxygen atom(s). A chemical formula of Isopropyl crotonate can therefore be written as:

C7H12O2

The chemical formula of Isopropyl crotonate 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 Isopropyl crotonate
Ball-and-stick model of Isopropyl crotonate

Additional Information for Identifying Isopropyl crotonate Molecule

  • Structure Data File (SDF) of Isopropyl crotonate

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

  • Chemical structure of Isopropyl crotonate

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

  • Molecular weight of Isopropyl crotonate

    The molecular weight of Isopropyl crotonate is available in molecular weight page of Isopropyl crotonate, 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 Isopropyl crotonate.

  • InChI (IUPAC International Chemical Identifier) information of Isopropyl crotonate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Isopropyl crotonate is:

    InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+

    It can provide a standard way to encode the molecular information of Isopropyl crotonate 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 Isopropyl crotonate is:

    InChIKey=AABBHSMFGKYLKE-SNAWJCMRSA-N

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

  • Other names (synonyms) or registry numbers of Isopropyl crotonate

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

    • Isopropyl crotonate
    • Crotonic Acid Isopropyl Ester
    • Crotonic acid, isopropyl ester
    • 6284-46-4
    • 2-Butenoic acid, 1-methylethyl ester, (2E)-
    • (E)-2-Butenoic acid isopropyl ester
    • Isopropyl 2-butenoate
    • 2-Butenoic acid, 1-methylethyl ester
    • isopropyl but-2-enoate
    • isopropylcrotonate
    • 1-Methylethyl (2E)-2-butenoate
    • 2-Butenoic acid isopropyl ester
    • CROTONICACIDISOPROPYLESTER
    • Isopropyl (2E)-2-butenoate #
    • propan-2-yl (E)-but-2-enoate
    • CH3CH=CHC(O)OCH(CH3)2
    • 07NNM0226D
    • Isopropyl 2-butenoate, AldrichCPR
    • trans-Crotonic acid isopropyl ester
    • MFCD00059053
    • Crotonic acid, isopropyl ester, trans
    • BBV-42866409

Isopropyl crotonate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of Isopropyl crotonate?

    C7H12O2
  • How many atoms and what are they in the Isopropyl crotonate structure?

    21 atom(s) – 12 Hydrogen atom(s), 7 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what are they in the Isopropyl crotonate structure?

    20 bond(s) – 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s) and 1 ester(s) (aliphatic)
  • What’s the molecular weight of Isopropyl crotonate?

    128.16898 g/mol
  • What’s the SMILES string of Isopropyl crotonate?

    CC=CC(=O)OC(C)C
  • What’s the InChI of Isopropyl crotonate?

    InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+
  • What’s the InChIKey of Isopropyl crotonate?

    AABBHSMFGKYLKE-SNAWJCMRSA-N

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