Formula of BENZYLACETONE (C10H12O)
Identification of BENZYLACETONE Chemical Compound
Chemical Formula | C10H12O |
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Molecular Weight | 148.20168 g/mol |
IUPAC Name | 4-phenylbutan-2-one |
SMILES String | CC(=O)CCc1ccccc1 |
InChI | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
InChIKey | AKGGYBADQZYZPD-UHFFFAOYSA-N |
Chemical Formula Description
The BENZYLACETONE molecule contains a total of 23 atom(s). There are 12 Hydrogen atom(s), 10 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of BENZYLACETONE can therefore be written as:
C10H12O
The chemical formula of BENZYLACETONE shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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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 BENZYLACETONE Molecule
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Structure Data File (SDF/MOL File) of BENZYLACETONE
The structure data file (SDF/MOL File) of BENZYLACETONE is available for download in the SDF page of BENZYLACETONE providing the information about the atoms, bonds, connectivity and coordinates of BENZYLACETONE, which is not completely available in the chemical formula representation. The BENZYLACETONE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of BENZYLACETONE
The chemical structure image of BENZYLACETONE is available in chemical structure page of BENZYLACETONE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of BENZYLACETONE and the chemical bonds that hold the atoms together.
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Molecular weight of BENZYLACETONE
The molecular weight of BENZYLACETONE is available in molecular weight page of BENZYLACETONE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of BENZYLACETONE.
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InChI (IUPAC International Chemical Identifier) information of BENZYLACETONE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of BENZYLACETONE is:
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
It can provide a standard way to encode the molecular information of BENZYLACETONE 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 BENZYLACETONE is:
InChIKey=AKGGYBADQZYZPD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for BENZYLACETONE, but it needs to be linked to the full InChI to get back to the original structure of the BENZYLACETONE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of BENZYLACETONE
The BENZYLACETONE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of BENZYLACETONE including the registry numbers is given below, if available:
- C-34736
- BBV-44213022
- 1-Phenyl-3-butanone;2-Butanone, 4-phenyl-;4-Phenyl-2-butanoine
- F0001-0855
- W-107235
- S01-0701
- I14-7342
- I01-1463
- A25848
- B0405
- 4-Phenyl-2-butanone, analytical standard
- RTC-069524
- ANW-25746
- HMS2270M10
- .beta.-Phenylethyl methyl ketone
- Methyl (2-phenyl)-ethyl ketone
- QSPL 147
- 4-Phenyl-2-butanone, 98%
- 2-Phenylethyl methyl ketone
- UZM5QH16YW
- 1-phenylbutan-3-one
- 4-phenylbutanone
- CAS-2550-26-7
- MFCD00008790
- 4-Phenyl-butan-2-one
- beta-Phenylethyl methyl ketone
- Methyl phenylethyl ketone
- Phenethyl methyl ketone
- Methyl 2-phenylethyl ketone
- Benzyl acetone
- 4-Penylbutan-2-one
- Methyl phenethyl ketone
- 1-Phenyl-3-butanone
- 2-Butanone, 4-phenyl-
- 4-Phenyl-2-butanone
- 2550-26-7
- BENZYLACETONE
BENZYLACETONE Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of BENZYLACETONE? |
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C10H12O |
How many atoms and what are they in the BENZYLACETONE structure? |
23 atom(s) - 12 Hydrogen atom(s), 10 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what are they in the BENZYLACETONE structure? |
23 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic) |
What’s the molecular weight of BENZYLACETONE? |
148.20168 g/mol |
What’s the SMILES string of BENZYLACETONE? |
CC(=O)CCc1ccccc1 |
What’s the InChI of BENZYLACETONE? |
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
What’s the InChIKey of BENZYLACETONE? |
AKGGYBADQZYZPD-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).