Download Structure Data File(SDF/Mol File) of Tiglic aldehyde (C5H8O)

Identification of Tiglic aldehyde Chemical Compound

2D chemical structure image of Tiglic aldehyde
Chemical Formula C5H8O
Molecular Weight 84.11642 g/mol
IUPAC Name (2E)-2-methylbut-2-enal
SMILES String CC=C(C)C=O
InChI InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChIKey ACWQBUSCFPJUPN-HWKANZROSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Tiglic aldehyde 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 Tiglic aldehyde 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 Tiglic aldehyde
Ball-and-stick model of Tiglic aldehyde

Additional Information for Identifying Tiglic aldehyde Molecule

  • Chemical structure of Tiglic aldehyde

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

  • Molecular weight of Tiglic aldehyde

    The molecular weight of Tiglic aldehyde is available in molecular weight page of Tiglic aldehyde, 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 Tiglic aldehyde

    The chemical formula of Tiglic aldehyde is given in chemical formula page of Tiglic aldehyde, 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 Tiglic aldehyde

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of Tiglic aldehyde is:

    InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

    It can provide a standard way to encode the molecular information of Tiglic aldehyde 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 Tiglic aldehyde is:

    InChIKey=ACWQBUSCFPJUPN-HWKANZROSA-N

    The InChIKey may allow easier web searches for Tiglic aldehyde, but it needs to be linked to the full InChI to get back to the original structure of the Tiglic aldehyde since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Tiglic aldehyde

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

    • Tiglic aldehyde
    • trans-2-Methyl-2-butenal
    • Tiglaldehyde
    • 497-03-0
    • (E)-2-Methylbut-2-enal
    • Tiglic acid aldehyde
    • 2-Methylcrotonaldehyde
    • 2-METHYL-2-BUTENAL
    • E-2-Methyl-2-butenal
    • 2-Butenal, 2-methyl-, (E)-
    • Tigaldehyde, trans-
    • 2,3-Dimethylacrolein
    • Tiglinaldehyde
    • trans-Tiglaldehyde
    • 2-Butenal, 2-methyl-, (2E)-
    • Crotonaldehyde, 2-methyl-, (E)-
    • trans-2,3-Dimethylacrolein
    • 2-methylbut-2-enal
    • 2-Methyl-2-butenal, trans-
    • 2-Methylcrotonaldehyde, (E)-
    • FEMA No. 3407
    • 2-Methyl-2-butenal, (E)-
    • 1115-11-3
    • 2-Methylbut-2-en-1-al, (E)-
    • 2-Butenal, 2-methyl-
    • MFCD00006977
    • trans-2-Methylcrotonaldehyde
    • 6038-09-1
    • 2-methyl-(E)-2-butenal
    • tiglinaldehydn
    • tiglic aldehydn
    • (E)-tiglaldehyde
    • (e)-2-methyl-2-butenal
    • Tiglic aldehyde, >=96%
    • 2-Butenal,2-methyl-(Z)-
    • 27ZVE2K81C
    • 2-Butenal,2-methyl-, (Z)-
    • 7385AF
    • CAS-497-03-0
    • Crotonaldehyde, 2-methyl-, (E)- (8CI)
    • trans-2-Methyl-2-butenal, analytical standard
    • EN300-109078
    • I14-43585
    • I14-48659
    • trans-2-Methyl-2-butenal, sum of isomers, >=99%, FG
    • 2-methylbut-2-enal
    • 1115-11-3
    • 6038-09-1
    • 497-03-0
    • Tiglinaldehyde
    • trans-2,3-Dimethylacrolein
    • 2-Butenal,2-methyl-, (Z)-
    • 2,3-Dimethylacrolein
    • 2-Butenal, 2-methyl-
    • 2-Methylcrotonaldehyde
    • Crotonaldehyde, 2-methyl-, (E)-
    • 2-Butenal, 2-methyl-, (2E)-
    • 2-Butenal,2-methyl-(Z)-
    • 2-METHYL-2-BUTENAL
    • TIGLIC ALDEHYDE
    • 2-Butenal, 2-methyl-, (E)-
    • E-2-Methyl-2-butenal
    • 2-Methyl-2-butenal, (E)-
    • Tiglaldehyde
    • Tiglic acid aldehyde
    • trans-2-Methyl-2-butenal
    • trans-Tiglaldehyde
    • Crotonaldehyde, 2-methyl-, (E)- (8CI)
    • FEMA No. 3407
    • 2-Methyl-2-butenal, trans-
    • 2-Methylcrotonaldehyde, (E)-
    • 2-Methylbut-2-en-1-al, (E)-
    • Crotonaldehyde, 2-methyl-
    • Tigaldehyde, trans-
    • AR-1E3870

Tiglic aldehyde Identification Summary Frequently Asked Questions (FAQs)

  • What’s the Tiglic aldehyde formula?

    C5H8O
  • How many atoms and what elements are included in the Tiglic aldehyde molecule?

    14 atom(s) – 8 Hydrogen atom(s), 5 Carbon atom(s) and 1 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the Tiglic aldehyde structure?

    13 bond(s) – 5 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s) and 1 aldehyde(s) (aliphatic)
  • What’s the Tiglic aldehyde’s molar mass?

    84.11642 g/mol
  • What’s the SMILES structure of Tiglic aldehyde?

    CC=C(C)C=O
  • What’s the InChI code of Tiglic aldehyde?

    InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
  • What’s the InChIKey format of Tiglic aldehyde?

    ACWQBUSCFPJUPN-HWKANZROSA-N

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