Human Metabolome Database Version 3.5

Showing metabocard for Propanal (HMDB03366)

Record Information
Version 3.5
Creation Date 2006-08-12 13:23:56 -0600
Update Date 2013-02-08 17:12:29 -0700
HMDB ID HMDB03366
Secondary Accession Numbers None
Metabolite Identification
Common Name Propanal
Description In 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
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
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 Formula C3H6O
Average Molecular Weight 58.0791
Monoisotopic Molecular Weight 58.041864814
IUPAC Name propanal
Traditional IUPAC Name propionaldehyde
CAS Registry Number 123-38-6
SMILES CCC=O
InChI Identifier InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChI Key NBBJYMSMWIIQGU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Acyclic Compounds
Class Carbonyl Compounds
Sub Class Aldehydes
Other Descriptors
  • Aliphatic Acyclic Compounds
  • an <i>n</i>-alkanal(Cyc)
  • propanals(ChEBI)
Substituents
  • N/A
Direct Parent Aldehydes
Ontology
Status Detected and Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Liquid
Experimental Properties
Property Value Reference
Melting Point -80 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 306 mg/mL at 25 °C Not Available
LogP 0.59 HANSCH,C ET AL. (1995)
Predicted Properties
Property Value Source
Water Solubility 146 g/L ALOGPS
LogP 0.31 ALOGPS
LogP 0.32 ChemAxon
LogS 0.40 ALOGPS
pKa (strongest acidic) 15.09 ChemAxon
pKa (strongest basic) -6.9 ChemAxon
Hydrogen Acceptor Count 1 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 17.07 A2 ChemAxon
Rotatable Bond Count 1 ChemAxon
Refractivity 16.35 ChemAxon
Polarizability 6.36 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
1H NMR Spectrum
MS/MS Spectrum Quattro_QQQ 10
MS/MS Spectrum Quattro_QQQ 25
MS/MS Spectrum Quattro_QQQ 40
MS/MS Spectrum EI-B (HITACHI RMU-6M)
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Cerebrospinal Fluid (CSF)
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Reference
Cerebrospinal Fluid (CSF) Detected and Quantified
0.17 - 0.69 uM Adult (>18 years old) Not Specified Normal
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB012083
KNApSAcK ID Not Available
Chemspider ID 512 Link_out
KEGG Compound ID C00479 Link_out
BioCyc ID 2-METHYLPROPANAL-OXIME Link_out
BiGG ID Not Available
Wikipedia Link Propanal Link_out
NuGOwiki Link HMDB03366 Link_out
Metagene Link HMDB03366 Link_out
METLIN ID 6906 Link_out
PubChem Compound 527 Link_out
PDB ID CBG Link_out
ChEBI ID 17153 Link_out
References
Synthesis Reference Wang, 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 Link_out
  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 Link_out
  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 Link_out
  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 Link_out

Enzymes
Name: Retinal dehydrogenase 2
Reactions: Not Available
Gene Name: ALDH1A2
Uniprot ID: O94788 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA