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Record Information
Version3.6
Creation Date2006-08-12 19:23:56 UTC
Update Date2014-10-28 23:02:30 UTC
HMDB IDHMDB03366
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropanal
DescriptionIn organic chemistry, propanal or propionaldehyde is the aldehyde of the 3 carbon propyl group. It has a chemical formula of CH3CH2CHO, and is a structural isomer of propanone. At room temperature, it is a colourless liquid with a slightly irritating, fruity odour.
Structure
Thumb
Synonyms
  1. 1-Propanal
  2. 1-Propanone
  3. Aldehyde propionique
  4. Methylacetaldehyde
  5. N-Propanal
  6. N-Propionaldehyde
  7. Propaldehyde
  8. Propanalaldehyde
  9. Propanaldehyde
  10. Propional
  11. Propionaldehyde
  12. Propionic aldehyde
  13. Proprionaldehyde
  14. Propyl aldehyde
  15. Propylaldehyde
  16. Propylic aldehyde
Chemical FormulaC3H6O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
IUPAC Namepropanal
Traditional Namepropionaldehyde
CAS Registry Number123-38-6
SMILES
CCC=O
InChI Identifier
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChI KeyNBBJYMSMWIIQGU-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassAliphatic Acyclic Compounds
ClassCarbonyl Compounds
Sub ClassAldehydes
Other Descriptors
  • Aliphatic Acyclic Compounds
  • an n-alkanal(Cyc)
  • propanals(ChEBI)
Substituents
  • N/A
Direct ParentAldehydes
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility306 mg/mL at 25 °CNot Available
LogP0.59HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility146.0ALOGPS
logP0.31ALOGPS
logP0.32ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.35 m3·mol-1ChemAxon
Polarizability6.36 Å3ChemAxon
Spectra
SpectraMS/MS1D NMR2D NMR
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Cerebrospinal Fluid (CSF)
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.17 - 0.69 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012083
KNApSAcK IDNot Available
Chemspider ID512
KEGG Compound IDC00479
BioCyc ID2-METHYLPROPANAL-OXIME
BiGG IDNot Available
Wikipedia LinkPropanal
NuGOwiki LinkHMDB03366
Metagene LinkHMDB03366
METLIN ID6906
PubChem Compound527
PDB IDCBG
ChEBI ID17153
References
Synthesis ReferenceWang, Yan-bin; Yao, Xiao-ming. Development of the process of making propanal from natural gas and light oil. Tianranqi Huagong (2003), 28(1), 8-10,14.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sakura N, Nishimura S, Fujita N, Namera A, Yashiki M, Kojima T: Determination of acrolein in human urine by headspace gas chromatography and mass spectrometry. J Chromatogr B Biomed Sci Appl. 1998 Nov 20;719(1-2):209-12. Pubmed: 9869381
  2. Takamoto S, Sakura N, Yashiki M, Kojima T: Determination of acrolein by headspace solid-phase microextraction gas chromatography and mass spectrometry. J Chromatogr B Biomed Sci Appl. 2001 Jul 5;758(1):123-8. Pubmed: 11482731
  3. Nakashima K, Hidaka Y, Yoshida T, Kuroda N, Akiyama S: High-performance liquid chromatographic determination of short-chain aliphatic aldehydes using 4-(N,N-dimethylaminosulphonyl)-7-hydrazino-2,1, 3-benzoxadiazole as a fluorescence reagent. J Chromatogr B Biomed Appl. 1994 Nov 18;661(2):205-10. Pubmed: 7894659
  4. Holley AE, Walker MK, Cheeseman KH, Slater TF: Measurement of n-alkanals and hydroxyalkenals in biological samples. Free Radic Biol Med. 1993 Sep;15(3):281-9. Pubmed: 8406128

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Does metabolize octanal and decanal but does not metabolize citral, benzaldehyde, acetaldehyde and propanal efficiently (By similarity).
Gene Name:
ALDH1A2
Uniprot ID:
O94788
Molecular weight:
54672.24