Home Structure 1,5-PENTANEDIOL

Structure 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

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 1,5-PENTANEDIOL molecule contains a total of 18 bond(s). There are 6 non-H bond(s), 4 rotatable bond(s), 2 hydroxyl group(s) and 2 primary alcohol(s).
Images of the chemical structure of 1,5-PENTANEDIOL are given below:

2D chemical structure image of 1,5-PENTANEDIOL
2-dimensional (2D) chemical structure image of 1,5-PENTANEDIOL
3D chemical structure image of 1,5-PENTANEDIOL
3-dimensional (3D) chemical structure image of 1,5-PENTANEDIOL

The 2D chemical structure image of 1,5-PENTANEDIOL is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1,5-PENTANEDIOL 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 1,5-PENTANEDIOL 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 1,5-PENTANEDIOL.


An Interactive 3-dimensional (3D) Visualization of 1,5-PENTANEDIOL

For a better understanding of the chemical structure, an interactive 3D visualization of 1,5-PENTANEDIOL is provided here.

The 1,5-PENTANEDIOL molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 1,5-PENTANEDIOL molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 1,5-PENTANEDIOL can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.


Additional Information for Identifying 1,5-PENTANEDIOL Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of 1,5-PENTANEDIOL

    The SMILES string of 1,5-PENTANEDIOL is OCCCCCO, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 1,5-PENTANEDIOL.

  • Structure Data File (SDF/MOL File) of 1,5-PENTANEDIOL

    The structure data file (SDF/MOL File) of 1,5-PENTANEDIOL is available for download in the SDF page of 1,5-PENTANEDIOL, which provides the information about the atoms, bonds, connectivity and coordinates of 1,5-PENTANEDIOL. The 1,5-PENTANEDIOL structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of 1,5-PENTANEDIOL

    The molecular formula of 1,5-PENTANEDIOL is available 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.

  • 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 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 1,5-PENTANEDIOL

    The 1,5-PENTANEDIOL compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 1,5-PENTANEDIOL including the various registry numbers, 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 chemical formula of 1,5-PENTANEDIOL?
C5H12O2
How many atoms and what are the elements included 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 included 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 molecular weight?
104.14758 g/mol
What’s the SMILES code of 1,5-PENTANEDIOL?
OCCCCCO
What’s the InChI string of 1,5-PENTANEDIOL?
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
What’s the InChIKey code of 1,5-PENTANEDIOL?
ALQSHHUCVQOPAS-UHFFFAOYSA-N

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