Structure & Deep Data of 2-Methyl-4-heptanone (C8H16O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 2-Methyl-4-heptanone molecule contains a total of 24 bond(s). There are 8 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of 2-Methyl-4-heptanone are given below:

The 2D chemical structure image of 2-Methyl-4-heptanone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 2-Methyl-4-heptanone 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 2-Methyl-4-heptanone 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 2-Methyl-4-heptanone. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 2-Methyl-4-heptanone Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 2-Methyl-4-heptanone

  The SMILES string of 2-Methyl-4-heptanone is CCCC(=O)CC(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 2-Methyl-4-heptanone.

• Structure Data File (SDF/MOL File) of 2-Methyl-4-heptanone

  The structure data file (SDF/MOL File) of 2-Methyl-4-heptanone is available for download in the SDF page of 2-Methyl-4-heptanone, which provides the information about the atoms, bonds, connectivity and coordinates of 2-Methyl-4-heptanone. The 2-Methyl-4-heptanone structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of 2-Methyl-4-heptanone

  The molecular formula of 2-Methyl-4-heptanone is available in chemical formula page of 2-Methyl-4-heptanone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of 2-Methyl-4-heptanone

  The molecular weight of 2-Methyl-4-heptanone is available in molecular weight page of 2-Methyl-4-heptanone, 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 2-Methyl-4-heptanone

  The 2-Methyl-4-heptanone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 2-Methyl-4-heptanone including the various registry numbers, if available:

  • C-01152
  • BBV-29350289
  • AR-1E3971
  • I14-101990
  • M0694
  • MFCD00027143
  • LMFA12000100
  • ANW-34307
  • ISOBUTYL n-PROPYL KETONE
  • 2-methylheptan-4-on

  • Isobutyl propyl ketone
  • 4-Heptanone, 2-methyl-
  • 626-33-5
  • 2-Methyl-4-heptanone

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2-Methyl-4-heptanone Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 2-Methyl-4-heptanone?
C8H16O
How many atoms and what are the elements included the 2-Methyl-4-heptanone molecule?
25 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 2-Methyl-4-heptanone structure?
24 bond(s) - 8 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 ketone(s) (aliphatic)
What’s the 2-Methyl-4-heptanone’s molecular weight?
128.21204 g/mol
What’s the SMILES code of 2-Methyl-4-heptanone?
CCCC(=O)CC(C)C
What’s the InChI string of 2-Methyl-4-heptanone?
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
What’s the InChIKey code of 2-Methyl-4-heptanone?
AKRJXOYALOGLHQ-UHFFFAOYSA-N

145 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).