Download Structure Data File(SDF/Mol File) of 1,5-PENTANEDIOL (C5H12O2)

Identification of 1,5-PENTANEDIOL Chemical Compound

2D chemical structure image of 1,5-PENTANEDIOL
Chemical Formula C5H12O2
Molecular Weight 104.14758 g/mol
IUPAC Name pentane-1,5-diol
SMILES String OCCCCCO
InChI InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey ALQSHHUCVQOPAS-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 1,5-PENTANEDIOL is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 1,5-PENTANEDIOL molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of 1,5-PENTANEDIOL
Ball-and-stick model of 1,5-PENTANEDIOL

Additional Information for Identifying 1,5-PENTANEDIOL Molecule

  • Chemical structure of 1,5-PENTANEDIOL

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,5-PENTANEDIOL is available in chemical structure page of 1,5-PENTANEDIOL, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 1,5-PENTANEDIOL

    The molecular weight of 1,5-PENTANEDIOL is available in molecular weight page of 1,5-PENTANEDIOL, 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 1,5-PENTANEDIOL

    The chemical formula of 1,5-PENTANEDIOL is given in chemical formula page of 1,5-PENTANEDIOL, 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 1,5-PENTANEDIOL

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,5-PENTANEDIOL is:

    InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

    It can provide a standard way to encode the molecular information of 1,5-PENTANEDIOL 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 1,5-PENTANEDIOL is:

    InChIKey=ALQSHHUCVQOPAS-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1,5-PENTANEDIOL, but it needs to be linked to the full InChI to get back to the original structure of the 1,5-PENTANEDIOL since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1,5-PENTANEDIOL

    The 1,5-PENTANEDIOL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,5-PENTANEDIOL including the registry numbers are listed below, if available:

    • 1,5-PENTANEDIOL
    • Pentane-1,5-diol
    • 111-29-5
    • Pentylene glycol
    • 1,5-Dihydroxypentane
    • Pentamethylene glycol
    • 1,5-Pentylene glycol
    • 1,5-Pentamethylene glycol
    • alpha,omega-Pentanediol
    • 1,5 Pentanediol
    • 1,5-Pentandiol
    • .alpha.,.omega.-Pentanediol
    • Pentane diol-1,5
    • Pentylene Gylcol
    • 1.5-pentanediol
    • pentan-1,5-diol
    • 1,5-pentane diol
    • .omega.-Pentanediol
    • 1 pound not5-pentadiol
    • 1,5-pentamethyleneglycol
    • 07UXZ0SCST
    • 1,5-Pentanediol, 96%
    • LTBB002825
    • ANW-16265
    • MFCD00002978
    • RTR-002243
    • CAS-111-29-5
    • P0050
    • 1,5-Pentanediol, purum, >=95.0% (GC)
    • 1,5-Pentanediol, purum, >=97.0% (GC)
    • H-1745
    • 1,5-Pentanediol, Vetec(TM) reagent grade, 96%
    • A802337
    • J-002554
    • S14-1472
    • F0001-0238
    • BBV-33887147
    • EN300-122591

1,5-PENTANEDIOL Identification Summary Frequently Asked Questions (FAQs)

  • What’s the 1,5-PENTANEDIOL formula?

    C5H12O2
  • How many atoms and what elements are included in the 1,5-PENTANEDIOL molecule?

    19 atom(s) – 12 Hydrogen atom(s), 5 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the 1,5-PENTANEDIOL structure?

    18 bond(s) – 6 non-H bond(s), 4 rotatable bond(s), 2 hydroxyl group(s) and 2 primary alcohol(s)
  • What’s the 1,5-PENTANEDIOL’s molar mass?

    104.14758 g/mol
  • What’s the SMILES structure of 1,5-PENTANEDIOL?

    OCCCCCO
  • What’s the InChI code of 1,5-PENTANEDIOL?

    InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
  • What’s the InChIKey format of 1,5-PENTANEDIOL?

    ALQSHHUCVQOPAS-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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