Structure & Deep Data of Beta methyl ionone (C14H22O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The beta methyl ionone molecule contains a total of 37 bond(s). There are 15 non-H bond(s), 3 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of beta methyl ionone are given below:

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

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Additional Information for Identifying Beta methyl ionone Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of beta methyl ionone

  The SMILES string of beta methyl ionone is CCC(=O)C=CC1=C(C)CCCC1(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 beta methyl ionone.

• Structure Data File (SDF/MOL File) of beta methyl ionone

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

• Chemical formula of beta methyl ionone

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

• Molecular weight of beta methyl ionone

  The molecular weight of beta methyl ionone is available in molecular weight page of beta methyl ionone, 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 beta methyl ionone

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

  • 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one, monomethyl derivative
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, monomethyl deriv.
  • beta-Methylionone
  • beta-Iraldeine
  • beta-Ionone, methyl-
  • beta methyl ionone
  • Methyl-beta-ionone
  • FEMA No. 2712
  • Cetone, beta-
  • 5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one

  • 1-PENTEN-3-ONE, 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-
  • 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
  • 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
  • Methyl-.beta.-ionone
  • .beta.-Methylionone
  • .beta.-Iraldeine
  • .beta.-Ionone, methyl-
  • (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
  • 1322-71-0
  • 127-43-5

  • 63429-28-7
  • (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one

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Beta methyl ionone Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of beta methyl ionone?
C14H22O
How many atoms and what are the elements included the beta methyl ionone molecule?
37 atom(s) - 22 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the beta methyl ionone structure?
37 bond(s) - 15 non-H bond(s), 3 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic)
What’s the beta methyl ionone’s molecular weight?
206.32388 g/mol
What’s the SMILES code of beta methyl ionone?
CCC(=O)C=CC1=C(C)CCCC1(C)C
What’s the InChI string of beta methyl ionone?
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
What’s the InChIKey code of beta methyl ionone?
LMWNGLDCJDIIBR-CMDGGOBGSA-N

424 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).