Structure & Deep Data of Butyraldehyde (C4H8O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The butyraldehyde molecule contains a total of 12 bond(s). There are 4 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), and 1 aldehyde(s) (aliphatic). Images of the chemical structure of butyraldehyde are given below:

The 2D chemical structure image of butyraldehyde is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of butyraldehyde are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of butyraldehyde is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of butyraldehyde. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Butyraldehyde Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of butyraldehyde

  The SMILES string of butyraldehyde is CCCC=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the butyraldehyde.

• Structure Data File (SDF/MOL File) of butyraldehyde

  The structure data file (SDF/MOL File) of butyraldehyde is available for download in the SDF page of butyraldehyde, which provides the information about the atoms, bonds, connectivity and coordinates of butyraldehyde. The butyraldehyde structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of butyraldehyde

  The molecular formula of butyraldehyde is available 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.

• 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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of butyraldehyde

  The butyraldehyde compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of butyraldehyde including the various registry numbers, 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 chemical formula of butyraldehyde?
C4H8O
How many atoms and what are the elements included 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 included 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 molecular weight?
72.10572 g/mol
What’s the SMILES code of butyraldehyde?
CCCC=O
What’s the InChI string of butyraldehyde?
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
What’s the InChIKey code of butyraldehyde?
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

4899 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).