ContaminantDB: Propionaldehyde

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:32 UTC

Update Date

2016-10-28 10:01:29 UTC

Accession Number

CHEM004173

Identification

Common Name

Propionaldehyde

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
Disinfection Byproducts
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

58.079 g/mol

Monoisotopic Mass

58.042 g/mol

CAS Registry Number

123-38-6

IUPAC Name

propanal

Traditional Name

propionaldehyde

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	146 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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