SDF/Mol File of 1,5-PENTANEDIOL (C5H12O2)
Identification of 1,5-PENTANEDIOL Chemical Compound
Chemical Formula | C5H12O2 |
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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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1,5-PENTANEDIOL Molecule
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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.
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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.
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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.
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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.
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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:
- EN300-122591
- BBV-33887147
- F0001-0238
- S14-1472
- J-002554
- A802337
- 1,5-Pentanediol, Vetec(TM) reagent grade, 96%
- H-1745
- 1,5-Pentanediol, purum, >=97.0% (GC)
- 1,5-Pentanediol, purum, >=95.0% (GC)
- P0050
- CAS-111-29-5
- RTR-002243
- MFCD00002978
- ANW-16265
- LTBB002825
- 1,5-Pentanediol, 96%
- 07UXZ0SCST
- 1,5-pentamethyleneglycol
- 1 pound not5-pentadiol
- .omega.-Pentanediol
- 1,5-pentane diol
- pentan-1,5-diol
- 1.5-pentanediol
- Pentylene Gylcol
- Pentane diol-1,5
- .alpha.,.omega.-Pentanediol
- 1,5-Pentandiol
- 1,5 Pentanediol
- alpha,omega-Pentanediol
- 1,5-Pentamethylene glycol
- 1,5-Pentylene glycol
- Pentamethylene glycol
- 1,5-Dihydroxypentane
- Pentylene glycol
- 111-29-5
- 1,5-PENTANEDIOL
1,5-PENTANEDIOL Identification Summary Frequently Asked Questions (FAQs)
What’s the 1,5-PENTANEDIOL formula? |
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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: 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).