Structure & Deep Data of Phenyl heptanoate (C13H18O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Phenyl heptanoate molecule contains a total of 33 bond(s). There are 15 non-H bond(s), 7 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic). Images of the chemical structure of Phenyl heptanoate are given below:

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

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Additional Information for Identifying Phenyl heptanoate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Phenyl heptanoate

  The SMILES string of Phenyl heptanoate is CCCCCCC(=O)Oc1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Phenyl heptanoate.

• Structure Data File (SDF/MOL File) of Phenyl heptanoate

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

• Chemical formula of Phenyl heptanoate

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

• Molecular weight of Phenyl heptanoate

  The molecular weight of Phenyl heptanoate is available in molecular weight page of Phenyl heptanoate, 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 Phenyl heptanoate

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

  • Phenyl heptanoate #
  • Heptanoic acid phenyl ester
  • 56052-14-3
  • Heptanoic acid, phenyl ester

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Phenyl heptanoate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Phenyl heptanoate?
C13H18O2
How many atoms and what are the elements included the Phenyl heptanoate molecule?
33 atom(s) - 18 Hydrogen atom(s), 13 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Phenyl heptanoate structure?
33 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic)
What’s the Phenyl heptanoate’s molecular weight?
206.28082 g/mol
What’s the SMILES code of Phenyl heptanoate?
CCCCCCC(=O)Oc1ccccc1
What’s the InChI string of Phenyl heptanoate?
InChI=1S/C13H18O2/c1-2-3-4-8-11-13(14)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
What’s the InChIKey code of Phenyl heptanoate?
USVUMWSMZMQXIZ-UHFFFAOYSA-N

814 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).