Download Structure Data File(SDF/Mol File) 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Isopropyl crotonate is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Isopropyl crotonate molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of Isopropyl crotonate
Ball-and-stick model of Isopropyl crotonate

Additional Information for Identifying Isopropyl crotonate Molecule

  • Chemical structure of Isopropyl crotonate

    By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of Isopropyl crotonate

    The chemical formula of Isopropyl crotonate is given in chemical formula page of Isopropyl crotonate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

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

    An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Isopropyl crotonate including the registry numbers are listed 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
    • propan-2-yl but-2-enoate
    • isopropyl (E)-but-2-enoate
    • isopropyl but-2-enoate
    • but-2-enoic acid isopropyl ester
    • (E)-but-2-enoic acid isopropyl ester
    • 18060-77-0
    • 6284-46-4
    • 1-Methylethyl (2E)-2-butenoate
    • 2-Butenoic acid, 1-methylethyl ester
    • Isopropyl 2-butenoate
    • Crotonic acid, isopropyl ester
    • 2-Butenoic acid, 1-methylethyl ester, (2E)-
    • 18060-77-0
    • AR-1J2761

Isopropyl crotonate Identification Summary Frequently Asked Questions (FAQs)

  • What’s the Isopropyl crotonate formula?

    C7H12O2
  • How many atoms and what elements are included in the Isopropyl crotonate molecule?

    21 atom(s) – 12 Hydrogen atom(s), 7 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are 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 Isopropyl crotonate’s molar mass?

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

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

    AABBHSMFGKYLKE-SNAWJCMRSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.