Home SDF/Mol File (2-Methylphenyl)acetaldehyde

SDF/Mol File of (2-Methylphenyl)acetaldehyde (C9H10O)

Identification of (2-Methylphenyl)acetaldehyde Chemical Compound

2D chemical structure image of (2-Methylphenyl)acetaldehyde
Chemical Formula C9H10O
Molecular Weight 134.1751 g/mol
IUPAC Name 2-(2-methylphenyl)acetaldehyde
SMILES String Cc1ccccc1CC=O
InChI InChI=1S/C9H10O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,7H,6H2,1H3
InChIKey ACHWKVVBZRANAV-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of (2-Methylphenyl)acetaldehyde 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 (2-Methylphenyl)acetaldehyde 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 (2-Methylphenyl)acetaldehyde
Ball-and-stick model of (2-Methylphenyl)acetaldehyde

Additional Information for Identifying (2-Methylphenyl)acetaldehyde Molecule

  • Chemical structure of (2-Methylphenyl)acetaldehyde

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2-Methylphenyl)acetaldehyde is available in chemical structure page of (2-Methylphenyl)acetaldehyde, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of (2-Methylphenyl)acetaldehyde

    The molecular weight of (2-Methylphenyl)acetaldehyde is available in molecular weight page of (2-Methylphenyl)acetaldehyde, 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 (2-Methylphenyl)acetaldehyde

    The chemical formula of (2-Methylphenyl)acetaldehyde is given in chemical formula page of (2-Methylphenyl)acetaldehyde, 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 (2-Methylphenyl)acetaldehyde

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2-Methylphenyl)acetaldehyde is:

    InChI=1S/C9H10O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,7H,6H2,1H3

    It can provide a standard way to encode the molecular information of (2-Methylphenyl)acetaldehyde 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 (2-Methylphenyl)acetaldehyde is:

    InChIKey=ACHWKVVBZRANAV-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for (2-Methylphenyl)acetaldehyde, but it needs to be linked to the full InChI to get back to the original structure of the (2-Methylphenyl)acetaldehyde since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (2-Methylphenyl)acetaldehyde

    The (2-Methylphenyl)acetaldehyde compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2-Methylphenyl)acetaldehyde including the registry numbers are listed below, if available:

    • (2-Methylphenyl)acetaldehyde
    • Benzeneacetaldehyde, 2-methyl-
    • 10166-08-2
    • 2-(2-Methylphenyl)ethanal
    • O-Tolyl-Acetaldehyde
    • 2-(2-methylphenyl)acetaldehyde
    • 2-O-TOLYLACETALDEHYDE
    • 69380-02-5
    • m-Methylphenylacetaldehyde
    • 2-Methylbenzeneacetaldehyde
    • 2-TOLYLACETALDEHYDE
    • 2-METHYL-BENZENEACETALDEHYDE
    • 7409AC

(2-Methylphenyl)acetaldehyde Identification Summary Frequently Asked Questions (FAQs)

What’s the (2-Methylphenyl)acetaldehyde formula?
C9H10O
How many atoms and what elements are included in the (2-Methylphenyl)acetaldehyde molecule?
20 atom(s) – 10 Hydrogen atom(s), 9 Carbon atom(s) and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the (2-Methylphenyl)acetaldehyde structure?
20 bond(s) – 10 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 aldehyde(s) (aliphatic)
What’s the (2-Methylphenyl)acetaldehyde’s molar mass?
134.1751 g/mol
What’s the SMILES structure of (2-Methylphenyl)acetaldehyde?
Cc1ccccc1CC=O
What’s the InChI code of (2-Methylphenyl)acetaldehyde?
InChI=1S/C9H10O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,7H,6H2,1H3
What’s the InChIKey format of (2-Methylphenyl)acetaldehyde?
ACHWKVVBZRANAV-UHFFFAOYSA-N

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