Structure & Deep Data of ISOPROPYL HEXANOATE (C9H18O2)

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 HEXANOATE molecule contains a total of 28 bond(s). There are 10 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of ISOPROPYL HEXANOATE are given below:

The 2D chemical structure image of ISOPROPYL HEXANOATE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of ISOPROPYL HEXANOATE 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 HEXANOATE 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 HEXANOATE. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying ISOPROPYL HEXANOATE Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of ISOPROPYL HEXANOATE

  The SMILES string of ISOPROPYL HEXANOATE is CCCCCC(=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 HEXANOATE.

• Structure Data File (SDF/MOL File) of ISOPROPYL HEXANOATE

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

• Chemical formula of ISOPROPYL HEXANOATE

  The molecular formula of ISOPROPYL HEXANOATE is available in chemical formula page of ISOPROPYL HEXANOATE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of ISOPROPYL HEXANOATE

  The molecular weight of ISOPROPYL HEXANOATE is available in molecular weight page of ISOPROPYL HEXANOATE, 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 HEXANOATE

  The ISOPROPYL HEXANOATE 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 HEXANOATE including the various registry numbers, if available:

  • C-46607
  • MFCD00059436
  • LMFA07010676
  • ANW-25047
  • n-C5H11C(O)OCH(CH3)2
  • Hexanoic acid,1-methylethyl ester
  • 84AO2UI60U
  • Hexanoic Acid Isopropyl Ester
  • Caproic acid isopropyl ester
  • iso-Propyl n-hexanoate

  • Isopropyl hexanoate (natural)
  • FEMA No. 2950
  • 1-Methylethyl hexanoate
  • Isopropyl capronate
  • Isopropyl hexylate
  • WE(2:0(1Me)/6:0)
  • n-Caproic acid isopropyl ester
  • Hexanoic acid, isopropyl ester
  • Hexanoic acid, 1-methylethyl ester
  • Isopropyl caproate

  • ISOPROPYL HEXANOATE
  • 2311-46-8

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ISOPROPYL HEXANOATE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of ISOPROPYL HEXANOATE?
C9H18O2
How many atoms and what are the elements included the ISOPROPYL HEXANOATE molecule?
29 atom(s) - 18 Hydrogen atom(s), 9 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the ISOPROPYL HEXANOATE structure?
28 bond(s) - 10 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic)
What’s the ISOPROPYL HEXANOATE’s molecular weight?
158.23802 g/mol
What’s the SMILES code of ISOPROPYL HEXANOATE?
CCCCCC(=O)OC(C)C
What’s the InChI string of ISOPROPYL HEXANOATE?
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
What’s the InChIKey code of ISOPROPYL HEXANOATE?
JSHDAORXSNJOBA-UHFFFAOYSA-N

2139 The contents of this page can freely be shared if cited as follows:
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).