AFCDB: Propanal (FDB012083)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:59 UTC

Update date

2020-09-17 15:35:42 UTC

Primary ID

FDB012083

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propanal

Description

Propanal, also known as propionaldehyde, belongs to the class of organic compounds known as aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organic group. 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. It is a colourless liquid with a slightly irritating, fruity odour, at room temperature. Researchers have recently discovered two new interstellar molecules one of which is propanal. It was located within the Milky Way Galaxy inside an interstellar cloud known as Sagittarius B2. Propanal is used as a flavouring agent. It has been isolated from various plant sources, such as hops, banana, sweet or sour cherry, blackcurrants, melon, pineapple, bread, chesses, coffee, cooked rice and strawberry or apple aroma.

CAS Number

123-38-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H6O

IUPAC name

propanal

InChI Identifier

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

InChI Key

NBBJYMSMWIIQGU-UHFFFAOYSA-N

Isomeric SMILES

CCC=O

Average Molecular Weight

58.0791

Monoisotopic Molecular Weight

58.041864814

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Source:

Biological:

Animal

Plant:

Role

Environmental role:

Hazardous air pollutant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Mp 131°	DFC
Boiling Point	Bp 47.5-49°	DFC
Experimental Water Solubility	306 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	0.59	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d2525 0.8	DFC
Refractive Index	n20D 1.3636	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-056r-9000000000-666a0ffacd21addbc612	2015-03-01	View Spectrum
GC-MS	Propanal, non-derivatized, GC-MS Spectrum	splash10-057i-9000000000-8f67579ff6f9ff36070f	Spectrum
GC-MS	Propanal, non-derivatized, GC-MS Spectrum	splash10-057i-9000000000-8f67579ff6f9ff36070f	Spectrum
Predicted GC-MS	Propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-9000000000-dd28a1a5691e42b98944	Spectrum
Predicted GC-MS	Propanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-9000000000-addcd7ef3249da0c3006	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-052f-9000000000-b7cab81070aff00497c6	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0a4l-9000000000-e9e60e8897ba5a8e14ee	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-057i-9000000000-52017f5345efcb7c9e18	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-971c212b11d2cbddac7d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-86839cd4133b824334ac	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2bde2476aa46442e7250	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-4a423491df240f1b6594	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-bcb4e63c226b3b43a90d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9000000000-b8b5099c348f5e885f6e	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-214db2e33bae0f659690	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-cd36cdb80b20021fec3b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-ea4dc2c9ba22fa57f265	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-84b5273da6b73dbe78de	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17153

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03366

CRC / DFC (Dictionary of Food Compounds) ID

HCZ91-H:HCZ91-H

EAFUS ID

3180

Dr. Duke ID

PROPIONAL|PROPIONALDEHYDE|PROPIONIC-ALDEHYDE|PROPANAL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

CBG

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

123-38-6

GoodScent ID

rw1019491

SuperScent ID

Not Available

Wikipedia ID

Propanal

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
solvent	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
pungent	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcohol	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
whiskey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Propanal (FDB012083)

Structure for FDB012083 (Propanal)