Structure & Deep Data of Isopropyl crotonate (C7H12O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Isopropyl crotonate molecule contains a total of 20 bond(s). There are 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of Isopropyl crotonate are given below:

The 2D chemical structure image of Isopropyl crotonate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Isopropyl crotonate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Isopropyl crotonate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Isopropyl crotonate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Isopropyl crotonate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Isopropyl crotonate

  The SMILES string of Isopropyl crotonate is CC=CC(=O)OC(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Isopropyl crotonate.

• Structure Data File (SDF/MOL File) of Isopropyl crotonate

  The structure data file (SDF/MOL File) of Isopropyl crotonate is available for download in the SDF page of Isopropyl crotonate, which provides the information about the atoms, bonds, connectivity and coordinates of Isopropyl crotonate. The Isopropyl crotonate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Isopropyl crotonate

  The molecular formula of Isopropyl crotonate is available 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.

• 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 in the molecular formula.

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

  The Isopropyl crotonate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Isopropyl crotonate including the various registry numbers, if available:

  • 2-Butenoic acid, 1-methylethyl ester, (2E)-
  • Crotonic acid, isopropyl ester
  • Isopropyl 2-butenoate
  • 2-Butenoic acid, 1-methylethyl ester
  • 1-Methylethyl (2E)-2-butenoate
  • 6284-46-4
  • 18060-77-0
  • (E)-but-2-enoic acid isopropyl ester
  • but-2-enoic acid isopropyl ester
  • isopropyl but-2-enoate

  • isopropyl (E)-but-2-enoate
  • propan-2-yl but-2-enoate

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Isopropyl crotonate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Isopropyl crotonate?
C7H12O2
How many atoms and what are the elements included 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 included 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 molecular weight?
128.16898 g/mol
What’s the SMILES code of Isopropyl crotonate?
CC=CC(=O)OC(C)C
What’s the InChI string 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 code of Isopropyl crotonate?
AABBHSMFGKYLKE-SNAWJCMRSA-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).