SDF/Mol File of Hexyl acetate (C8H16O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Hexyl acetate Molecule

• Chemical structure of Hexyl acetate

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Hexyl acetate is available in chemical structure page of Hexyl acetate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• 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 masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of Hexyl acetate

  The chemical formula of Hexyl acetate is given 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.

• InChI (IUPAC International Chemical Identifier) information of Hexyl acetate

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of Hexyl acetate is:

  InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

  It can provide a standard way to encode the molecular information of Hexyl acetate to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Hexyl acetate is:

  InChIKey=AOGQPLXWSUTHQB-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for Hexyl acetate, but it needs to be linked to the full InChI to get back to the original structure of the Hexyl acetate since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of Hexyl acetate

  The Hexyl acetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Hexyl acetate including the registry numbers are listed below, 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 Hexyl acetate formula?
C8H16O2
How many atoms and what elements are included in 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 in 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 molar mass?
144.21144 g/mol
What’s the SMILES structure of Hexyl acetate?
CCCCCCOC(C)=O
What’s the InChI code of Hexyl acetate?
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
What’s the InChIKey format of Hexyl acetate?
AOGQPLXWSUTHQB-UHFFFAOYSA-N

242 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).