Download Structure Data File(SDF/Mol File) of BENZYLACETONE (C10H12O)

Identification of BENZYLACETONE Chemical Compound

2D chemical structure image of BENZYLACETONE
Chemical Formula C10H12O
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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of BENZYLACETONE 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 BENZYLACETONE 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.

Ball-and-stick model of BENZYLACETONE
Ball-and-stick model of BENZYLACETONE

Additional Information for Identifying BENZYLACETONE Molecule

  • Chemical structure of BENZYLACETONE

    By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.

  • 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 masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of BENZYLACETONE

    The chemical formula of BENZYLACETONE is given in chemical formula page of BENZYLACETONE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of BENZYLACETONE

    An alternative way of expressing structural information in text format 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.

  • Other names (synonyms) or registry numbers of BENZYLACETONE

    The BENZYLACETONE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of BENZYLACETONE including the registry numbers are listed below, if available:

    • BENZYLACETONE
    • 2550-26-7
    • 4-Phenylbutan-2-one
    • 4-Phenyl-2-butanone
    • 2-Butanone, 4-phenyl-
    • 1-Phenyl-3-butanone
    • Methyl phenethyl ketone
    • 4-Penylbutan-2-one
    • Benzyl acetone
    • Methyl 2-phenylethyl ketone
    • Phenethyl methyl ketone
    • Methyl phenylethyl ketone
    • beta-Phenylethyl methyl ketone
    • 4-Phenyl-butan-2-one
    • MFCD00008790
    • CAS-2550-26-7
    • 4-phenylbutanone
    • 1-phenylbutan-3-one
    • UZM5QH16YW
    • 2-Phenylethyl methyl ketone
    • 4-Phenyl-2-butanone, 98%
    • QSPL 147
    • Methyl (2-phenyl)-ethyl ketone
    • .beta.-Phenylethyl methyl ketone
    • HMS2270M10
    • ANW-25746
    • RTC-069524
    • 4-Phenyl-2-butanone, analytical standard
    • B0405
    • A25848
    • I01-1463
    • I14-7342
    • S01-0701
    • W-107235
    • F0001-0855
    • 1-Phenyl-3-butanone;2-Butanone, 4-phenyl-;4-Phenyl-2-butanoine
    • BBV-44213022
    • C-34736

BENZYLACETONE Identification Summary Frequently Asked Questions (FAQs)

  • What’s the BENZYLACETONE formula?

    C10H12O
  • How many atoms and what elements are included in the BENZYLACETONE molecule?

    23 atom(s) – 12 Hydrogen atom(s), 10 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are 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 BENZYLACETONE’s molar mass?

    148.20168 g/mol
  • What’s the SMILES structure of BENZYLACETONE?

    CC(=O)CCc1ccccc1
  • What’s the InChI code 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 format of BENZYLACETONE?

    AKGGYBADQZYZPD-UHFFFAOYSA-N

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