SDF/Mol File of Hexylene glycol (C6H14O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Hexylene glycol Molecule

• Chemical structure of Hexylene glycol

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

• Molecular weight of Hexylene glycol

  The molecular weight of Hexylene glycol is available in molecular weight page of Hexylene glycol, 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 Hexylene glycol

  The chemical formula of Hexylene glycol is given in chemical formula page of Hexylene glycol, 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 Hexylene glycol

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

  InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

  It can provide a standard way to encode the molecular information of Hexylene glycol 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 Hexylene glycol is:

  InChIKey=SVTBMSDMJJWYQN-UHFFFAOYSA-N

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

• Other names (synonyms) or registry numbers of Hexylene glycol

  The Hexylene glycol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Hexylene glycol including the registry numbers are listed below, if available:

  • Hexylene glycol, PharmaGrade, USP/NF, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production
  • ( inverted exclamation markA)-2-(1/4)x>>u-2,4-Ii paragraph signthorn (1/4)
  • Hexylene glycol, United States Pharmacopeia (USP) Reference Standard
  • I14-13847
  • 41994-80-3 (unspecified titanium(4+) salt)
  • EN300-170052
  • D04439
  • Hexylene glycol, BioUltra, >=99.0% (GC)
  • .alpha.,.alpha.'-Trimethyltrimethylene glycol
  • M0384

  • Hexylene glycol, puriss., >=99.0% (GC)
  • R-(-)-2-METHYL-2,4-PENTANEDIOL
  • Hexylene glycol, BioXtra, >=99% (GC)
  • BBV-39688797
  • RTR-032435
  • CCG-213719
  • MFCD00004547
  • AR-1L0996
  • ANW-15793
  • Hexylene glycol, analytical standard

  • HY-B0903
  • 99113-75-4
  • HMS3264E19
  • (?)-2-Methyl-2,4-pentanediol
  • 1,3-Trimethyltrimethylenediol
  • 2-Methyl-pentane-2,4-diol
  • 2,4-Pentanediol,2-methyl-
  • Hexylene glycol, 99.5%
  • Hexylene glycol, >=99%
  • 2methyl-2,4-pentanediol

  • Hexylene glycol, 99%
  • Hexylene glycol (NF)
  • 2-Methylpentan-2,4-diol
  • CAS-107-41-5
  • W-108748
  • J-660006
  • J-640306
  • 1,3,3-trimethyl-1,3-propanediol
  • 1,1,3-trimethyl-1,3-propanediol
  • 1,3-dimethyl-3-hydroxybutanol

  • EPA Pesticide Chemical Code 068601
  • (+-)-2-Methyl-2,4-pentanediol
  • alpha,alpha,alpha'-Trimethyltrimethylene glycol
  • Caswell No. 574
  • 2-Methyl-2,4-pentandiol
  • 2-Methyl pentane-2,4-diol
  • 1,1,3-Trimethyltrimethylenediol
  • 4-Methyl-2,4-pentanediol
  • Isol
  • 2,4-Pentanediol, 2-methyl-

  • 2,4-Dihydroxy-2-methylpentane
  • Pinakon
  • Diolane
  • 107-41-5
  • 2-METHYL-2,4-PENTANEDIOL
  • Hexylene glycol

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Hexylene glycol Identification Summary Frequently Asked Questions (FAQs)

What’s the Hexylene glycol formula?
C6H14O2
How many atoms and what elements are included in the Hexylene glycol molecule?
22 atom(s) - 14 Hydrogen atom(s), 6 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the Hexylene glycol structure?
21 bond(s) - 7 non-H bond(s), 2 rotatable bond(s), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s)
What’s the Hexylene glycol’s molar mass?
118.17416 g/mol
What’s the SMILES structure of Hexylene glycol?
CC(O)CC(C)(C)O
What’s the InChI code of Hexylene glycol?
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
What’s the InChIKey format of Hexylene glycol?
SVTBMSDMJJWYQN-UHFFFAOYSA-N

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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).