Butyraldehyde

C4H8OCAS 123-72-872.11 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C4H8O
Molar mass
72.11 g/mol
Exact mass
72.0575 Da
Density
0.8016 g/mL (at 20 °C)
Melting point
−99 °C
Boiling point
74.8 °C
Critical temperature
248.0 °C (521.1 K)ChemSep
Critical pressure
40 barChemSep
Acentric factor
0.277ChemSep
Enthalpy of formation (gas)
−207.00 kJ/molChemSep
Water solubility
miscible
logP
0.99Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)

Harmonised EU classification (CLP Annex VI, index 605-006-00-2), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
123-72-8
SMILES
CCCC=O
InChIKey
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.78 (t, J = 1.4 Hz, 1H), 2.46 (td, J = 7.0, 1.4 Hz, 2H), 1.52 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 202.9, 46.1, 15.3, 13.5.
[M + H]+
[M + H]+ Calcd for C4H9O 73.0648
[M + Na]+
[M + Na]+ Calcd for C4H8NaO 95.0467
[M − H]−
[M − H]− Calcd for C4H7O 71.0502
Elemental analysis
Anal. Calcd for C4H8O: C, 66.63; H, 11.18.

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Names and synonyms

13 names · show all
  • Butanal
  • Butal
  • Butaldehyde
  • Butyl aldehyde
  • n-Butyl aldehyde
  • Butyral
  • n-Butyraldehyde
  • Butyric aldehyde
  • Butyrylaldehyde
  • n-Butanal
  • Butanaldehyde
  • n-Butyric aldehyde
  • NSC 62779

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 123-72-8. Each row opens the sheet with its composition and PDF.

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Work with Butyraldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pentanal110-62-367 % similar Hexanal66-25-163 % similar Tridecanal10486-19-860 % similar Heptanal111-71-760 % similar Decanal112-31-260 % similar Undecanal112-44-760 % similar Dodecanal112-54-960 % similar Octanal124-13-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Epoxybutane106-88-7 Ethyl vinyl ether109-92-2 Tetrahydrofuran109-99-9 2-Methoxypropene116-11-0 Deuterated thf1693-74-9 cis-2,3-Epoxybutane1758-33-4 trans-2,3-Dimethyloxirane21490-63-1 Poly(ethyl vinyl ether)25104-37-4

Elsewhere

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