Molecular Weight of Hexyl acetate (C8H16O2)
Identification of Hexyl acetate Chemical Compound
| Chemical Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.21144 g/mol |
| IUPAC Name | hexyl acetate |
| SMILES String | CCCCCCOC(C)=O |
| InChI | InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 |
| InChIKey | AOGQPLXWSUTHQB-UHFFFAOYSA-N |
Molecular Weight Description
The Hexyl acetate molecule consists of 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) - a total of 26 atom(s). The molecular weight of Hexyl acetate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 144.21144 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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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 Hexyl acetate Molecule
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Structure Data File (SDF/MOL File) of Hexyl acetate
The structure data file (SDF/MOL File) of Hexyl acetate is available for download in the SDF page of Hexyl acetate, which provides the information on atoms, bonds, connectivity and coordinates of Hexyl acetate. The Hexyl acetate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Hexyl acetate
The molecular structure image of Hexyl acetate is available in chemical structure page of Hexyl acetate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Hexyl acetate and the chemical bonds that hold the atoms together.
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Chemical formula of Hexyl acetate
The molecular formula of Hexyl acetate is given in chemical formula page of Hexyl acetate, 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 Hexyl acetate
In addition to the molecular weight information, the structural information of Hexyl acetate in a textual expression is available via InChi. The full standard InChI of Hexyl acetate is given below:
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
It can provide a way to encode the molecular information of Hexyl acetate 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 Hexyl acetate is:
InChIKey=AOGQPLXWSUTHQB-UHFFFAOYSA-N
It may allow easier web searches for Hexyl acetate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Hexyl acetate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Hexyl acetate
There may be different names of the Hexyl acetate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- AR-1J1966
- hexylacetat
- A mixture of: 1-Hexyl acetate; 2-Methyl-1-pentyl acetate; 3-Methyl-1-pentyl acetate; 4-Methyl-1-pentyl acetate; Other mixed linear and Branched C6-alkyl acetates
- J-007722
- I14-2589
- C-35412
- A807984
- Hexyl acetate, natural, >=98%, FCC, FG
- A0032
- CAS-88230-35-7
- CAS-142-92-7
- RTR-035706
- Hexyl acetate, >=98%, FCC, FG
- LMFA07010184
- ANW-20733
- 7968AF
- Hexyl acetate, analytical standard
- Oy(1/4) masculine>>uOOEao yen
- 7U7KU3MWT0
- Acetic acid, n-hexyl ester
- EC 421-230-1
- Hexyl ester of acetic acid
- Acetic acid n-hexyl ester
- Aceticacid, hexyl ester
- acidic acid hexyl ester
- Hexyl acetate, 99%
- Hexyl Acetate Natural
- HEXYLACETATE
- Nat. Hexyl Acetate
- Acetic acid hexyl
- MFCD00009524
- 88230-35-7
- Hexylester kyseliny octove [Czech]
- Hexanol, acetate, branched and linear
- Hexylester kyseliny octove
- Hexyl acetate (natural)
- FEMA No. 2565
- l-Hexyl acetate
- Hexyl alcohol, acetate
- ACETIC ACID, HEXYL ESTER
- n-Hexyl ethanoate
- Acetic Acid Hexyl Ester
- Hexyl ethanoate
- 1-Hexyl acetate
- 142-92-7
- n-Hexyl acetate
Hexyl acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of Hexyl acetate? |
|---|
| C8H16O2 |
| How many atoms and what are the elements in the Hexyl acetate molecule? |
| 26 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the Hexyl acetate structure? |
| 25 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the molar mass of Hexyl acetate? |
| 144.21144 g/mol |
| What’s the SMILES format of Hexyl acetate? |
| CCCCCCOC(C)=O |
| What’s the InChI format of Hexyl acetate? |
| InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 |
| What’s the InChIKey string of Hexyl acetate? |
| AOGQPLXWSUTHQB-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).