Structure & Deep Data of Hexylene glycol (C6H14O2)
Identification of Hexylene glycol Chemical Compound
Chemical Formula | C6H14O2 |
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Molecular Weight | 118.17416 g/mol |
IUPAC Name | 2-methylpentane-2,4-diol |
SMILES String | CC(O)CC(C)(C)O |
InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 |
InChIKey | SVTBMSDMJJWYQN-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 Hexylene glycol molecule contains a total of 21 bond(s). There are 7 non-H bond(s), 2 rotatable bond(s), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s). Images of the chemical structure of Hexylene glycol are given below:
The 2D chemical structure image of Hexylene glycol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Hexylene glycol 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 Hexylene glycol 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 Hexylene glycol. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Hexylene glycol is provided here.
The Hexylene glycol 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 Hexylene glycol 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 Hexylene glycol 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 an image file.
Search Another Chemical Structure
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Hexylene glycol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Hexylene glycol
The SMILES string of Hexylene glycol is CC(O)CC(C)(C)O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Hexylene glycol.
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Structure Data File (SDF/MOL File) of Hexylene glycol
The structure data file (SDF/MOL File) of Hexylene glycol is available for download in the SDF page of Hexylene glycol, which provides the information about the atoms, bonds, connectivity and coordinates of Hexylene glycol. The Hexylene glycol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Hexylene glycol
The molecular formula of Hexylene glycol is available 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.
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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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Hexylene glycol
The Hexylene glycol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Hexylene glycol including the various registry numbers, 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
Hexylene glycol Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Hexylene glycol? |
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C6H14O2 |
How many atoms and what are the elements included 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 included 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 molecular weight? |
118.17416 g/mol |
What’s the SMILES code of Hexylene glycol? |
CC(O)CC(C)(C)O |
What’s the InChI string of Hexylene glycol? |
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 |
What’s the InChIKey code of Hexylene glycol? |
SVTBMSDMJJWYQN-UHFFFAOYSA-N |
2483
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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).