Bovine Metabolome Database: Showing metabocard for Propanal (BMDB0003366)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:04:03 UTC

Update Date

2020-04-22 15:12:07 UTC

BMDB ID

BMDB0003366

Secondary Accession Numbers

BMDB03366

Metabolite Identification

Common Name

Propanal

Description

Propanal, also known as N-propionaldehyde or C2H5CHO, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Propanal is an extremely weak basic (essentially neutral) compound (based on its pKa). Propanal exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Propanal	ChEBI
Aldehyde propionique	ChEBI
C2H5CHO	ChEBI
Methylacetaldehyde	ChEBI
N-Propanal	ChEBI
N-Propionaldehyde	ChEBI
Propaldehyde	ChEBI
Propanaldehyde	ChEBI
Propional	ChEBI
Propionaldehyde	ChEBI
Propionic aldehyde	ChEBI
Propyl aldehyde	ChEBI
Propylaldehyde	ChEBI
Propylic aldehyde	ChEBI
1-Propanone	HMDB
Propanalaldehyde	HMDB
Proprionaldehyde	HMDB
Propionaldehyde, 1-14C-labeled	HMDB
Propionaldehyde, 2-14C-labeled	HMDB

Chemical Formula

C₃H₆O

Average Molecular Weight

58.0791

Monoisotopic Molecular Weight

58.041864814

IUPAC Name

propanal

Traditional 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

Description

belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-CH2-containing aldehyde (CHEBI:17153 )
propanals (CHEBI:17153 )
an <i>n</i>-alkanal (CPD-665 )

Ontology

Status

Expected but not 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
logP	0.31	ALOGPS
logP	0.32	ChemAxon
logS	0.4	ALOGPS
pKa (Strongest Acidic)	17.32	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	16.35 m³·mol⁻¹	ChemAxon
Polarizability	6.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-057i-9000000000-8f67579ff6f9ff36070f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-057i-9000000000-8f67579ff6f9ff36070f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9000000000-dd28a1a5691e42b98944	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-9000000000-addcd7ef3249da0c3006	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-052f-9000000000-b7cab81070aff00497c6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0a4l-9000000000-e9e60e8897ba5a8e14ee	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-057i-9000000000-52017f5345efcb7c9e18	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-971c212b11d2cbddac7d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-86839cd4133b824334ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2bde2476aa46442e7250	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-4a423491df240f1b6594	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-bcb4e63c226b3b43a90d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9000000000-b8b5099c348f5e885f6e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-214db2e33bae0f659690	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-cd36cdb80b20021fec3b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-ea4dc2c9ba22fa57f265	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-84b5273da6b73dbe78de	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-056r-9000000000-666a0ffacd21addbc612	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0003366

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012083

KNApSAcK ID

Not Available

Chemspider ID

512

KEGG Compound ID

C00479

BioCyc ID

CPD-665

BiGG ID

Not Available

Wikipedia Link

Propanal

METLIN ID

6906

PubChem Compound

527

PDB ID

Not Available

ChEBI ID

17153

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)

Not Available

General References

Not Available

Showing metabocard for Propanal (BMDB0003366)

Structure for BMDB0003366 (Propanal)