Formula of Butyraldehyde (C4H8O)
Identification of Butyraldehyde Chemical Compound
| Chemical Formula | C4H8O |
|---|---|
| Molecular Weight | 72.10572 g/mol |
| IUPAC Name | butanal |
| SMILES String | CCCC=O |
| InChI | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| InChIKey | ZTQSAGDEMFDKMZ-UHFFFAOYSA-N |
Chemical Formula Description
The butyraldehyde molecule contains a total of 13 atom(s). There are 8 Hydrogen atom(s), 4 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of butyraldehyde can therefore be written as:
C4H8O
The chemical formula of butyraldehyde shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Butyraldehyde Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of butyraldehyde, which is not completely available in the chemical formula representation. The butyraldehyde structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of butyraldehyde
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 in the chemical formula of butyraldehyde and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of butyraldehyde.
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InChI (IUPAC International Chemical Identifier) information of butyraldehyde
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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.
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Other names (synonyms) or registry numbers of butyraldehyde
The butyraldehyde compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of butyraldehyde including the registry numbers is given 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
Butyraldehyde Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of butyraldehyde? |
|---|
| C4H8O |
| How many atoms and what are they in the butyraldehyde structure? |
| 13 atom(s) - 8 Hydrogen atom(s), 4 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what are they 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 molecular weight of butyraldehyde? |
| 72.10572 g/mol |
| What’s the SMILES string of butyraldehyde? |
| CCCC=O |
| What’s the InChI of butyraldehyde? |
| InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| What’s the InChIKey of butyraldehyde? |
| ZTQSAGDEMFDKMZ-UHFFFAOYSA-N |
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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).