Structure & Deep Data of Hexyl acetate (C8H16O2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Hexyl acetate molecule contains a total of 25 bond(s). There are 9 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 Hexyl acetate are given below:

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

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Additional Information for Identifying Hexyl acetate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Hexyl acetate

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

• Structure Data File (SDF/MOL File) of Hexyl acetate

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

• Chemical formula of Hexyl acetate

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

• Molecular weight of Hexyl acetate

  The molecular weight of Hexyl acetate is available in molecular weight page of Hexyl acetate, 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 Hexyl acetate

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

  • AR-1J1966
  • hexylacetat
  • A mixture of: 1-Hexyl acetate; 2-Methyl-1-pentyl acetate; 3-Methyl-1-pentyl acetate; 4-Methyl-1-pentyl acetate; Other mixed linear and Branched C6-alkyl acetates
  • J-007722
  • I14-2589
  • C-35412
  • A807984
  • Hexyl acetate, natural, >=98%, FCC, FG
  • A0032
  • CAS-88230-35-7

  • CAS-142-92-7
  • RTR-035706
  • Hexyl acetate, >=98%, FCC, FG
  • LMFA07010184
  • ANW-20733
  • 7968AF
  • Hexyl acetate, analytical standard
  • Oy(1/4) masculine>>uOOEao yen
  • 7U7KU3MWT0
  • Acetic acid, n-hexyl ester

  • EC 421-230-1
  • Hexyl ester of acetic acid
  • Acetic acid n-hexyl ester
  • Aceticacid, hexyl ester
  • acidic acid hexyl ester
  • Hexyl acetate, 99%
  • Hexyl Acetate Natural
  • HEXYLACETATE
  • Nat. Hexyl Acetate
  • Acetic acid hexyl

  • MFCD00009524
  • 88230-35-7
  • Hexylester kyseliny octove [Czech]
  • Hexanol, acetate, branched and linear
  • Hexylester kyseliny octove
  • Hexyl acetate (natural)
  • FEMA No. 2565
  • l-Hexyl acetate
  • Hexyl alcohol, acetate
  • ACETIC ACID, HEXYL ESTER

  • n-Hexyl ethanoate
  • Acetic Acid Hexyl Ester
  • Hexyl ethanoate
  • 1-Hexyl acetate
  • 142-92-7
  • n-Hexyl acetate

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Hexyl acetate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Hexyl acetate?
C8H16O2
How many atoms and what are the elements included the Hexyl acetate molecule?
26 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Hexyl acetate structure?
25 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic)
What’s the Hexyl acetate’s molecular weight?
144.21144 g/mol
What’s the SMILES code of Hexyl acetate?
CCCCCCOC(C)=O
What’s the InChI string of Hexyl acetate?
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
What’s the InChIKey code of Hexyl acetate?
AOGQPLXWSUTHQB-UHFFFAOYSA-N

1897 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).