SDF/Mol File of Butyraldehyde (C4H8O)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Butyraldehyde Molecule

• Chemical structure of butyraldehyde

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

• Molecular weight of butyraldehyde

  The molecular weight of butyraldehyde is available in molecular weight page of butyraldehyde, 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 butyraldehyde

  The chemical formula of butyraldehyde is given in chemical formula page of butyraldehyde, 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 butyraldehyde

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

  InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

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

  InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

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

• Other names (synonyms) or registry numbers of butyraldehyde

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

  • BBV-46875830
  • Butyraldehyde, analytical standard, contains ~0.1% 2,6-di-tert-butyl-4-methylphenol and ~1% water as stabilizer
  • Butyraldehyde, United States Pharmacopeia (USP) Reference Standard
  • F2190-0595
  • I14-10599
  • J-519974
  • J-004978
  • Butyraldehyde, purified by redistillation, >=99.5%
  • Butyraldehyde [UN1129] [Flammable liquid]
  • H21352682A

  • Butyraldehyde [UN1129] [Flammable liquid]
  • CAS-123-72-8
  • TRA-0206347
  • UN 1129
  • RTR-003712
  • Butyraldehyde, natural, >=95%, FG
  • ANW-18157
  • 7258AF
  • LTBB001462
  • Butyraldehyde, >=99.0%, dry

  • HMDB03543
  • Butyraldehyde, 98% 500ml
  • Butyraldehyde, >=96.0%
  • BUTYL, 1-OXO-
  • bmse000972
  • Butyraldehyde, 99%
  • Butyraldehyde(CZECH
  • 1-butanone
  • 3-methylpropanal
  • n-Butylaldehyde

  • butyr-aldehyde
  • MFCD00007023
  • BUTANAL N-BUTYRALDEHYDE
  • n-C3H7CHO
  • Butyraldehyde (crude)
  • Aldeide butirrica [Italian]
  • Aldehyde butyrique [French]
  • FEMA Number 2219
  • Butyraldehyd [German]
  • butan-1-al

  • n-Butyl aldehyde
  • Butyrylaldehyde
  • Aldehyde butyrique
  • Aldeide butirrica
  • Butyl aldehyde
  • Butyraldehyd
  • n-Butanal
  • Butal
  • Butalyde
  • Butylaldehyde

  • Butyric aldehyde
  • Butaldehyde
  • Butanaldehyde
  • 1-butanal
  • Butyral
  • n-butyraldehyde
  • 123-72-8
  • butyraldehyde
  • B0751

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Butyraldehyde Identification Summary Frequently Asked Questions (FAQs)

What’s the butyraldehyde formula?
C4H8O
How many atoms and what elements are included in the butyraldehyde molecule?
13 atom(s) - 8 Hydrogen atom(s), 4 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the butyraldehyde structure?
12 bond(s) - 4 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), and 1 aldehyde(s) (aliphatic)
What’s the butyraldehyde’s molar mass?
72.10572 g/mol
What’s the SMILES structure of butyraldehyde?
CCCC=O
What’s the InChI code of butyraldehyde?
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
What’s the InChIKey format of butyraldehyde?
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

283 The contents of this page can freely be shared if cited as follows:
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).