Showing Compound Aldehydes (FDB004858)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:25 UTC

Update date

2020-04-21 18:02:43 UTC

Primary ID

FDB004858

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Aldehydes

Description

Formaldehyde, also known as formalin or methanal, belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group. Formaldehyde exists in all living species, ranging from bacteria to plants to humans. Formaldehyde has been detected, but not quantified in, several different foods, such as roselles (Hibiscus sabdariffa), pepper (spice), towel gourds (Luffa aegyptiaca), spearmints (Mentha spicata), and hard wheats (Triticum durum). This could make formaldehyde a potential biomarker for the consumption of these foods. Formaldehyde is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Formaldehyde.

CAS Number

50-00-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Formaldehyd	ChEBI
FORMALIN	ChEBI
Methanal	ChEBI
Methylene oxide	ChEBI
Oxomethane	ChEBI
Oxomethylene	ChEBI
Hyperband	Kegg
Formol	MeSH
Methaldehyde	HMDB
Methylene glycol	HMDB
Aldeide formica	HMDB
Fannoform	HMDB
Formalina	HMDB
Formaline	HMDB
Formalith	HMDB
Formic aldehyde	HMDB
Paraform	HMDB
Aldehyde	manual

Predicted Properties

Property	Value	Source
Water Solubility	198 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.47	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Basic)	-8.1	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	0	ChemAxon
Refractivity	6.31 m³·mol⁻¹	ChemAxon
Polarizability	2.58 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

CH2O

IUPAC name

formaldehyde

InChI Identifier

InChI=1S/CH2O/c1-2/h1H2

InChI Key

WSFSSNUMVMOOMR-UHFFFAOYSA-N

Isomeric SMILES

C=O

Average Molecular Weight

30.026

Monoisotopic Molecular Weight

30.010564686

Classification

Description

Belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Carbonyl compounds

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:16842 )
aldehyde (CHEBI:16842 )
an <i>n</i>-alkanal (FORMALDEHYDE )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-58b4df664ee160d1f943	Spectrum
Predicted GC-MS	Aldehydes, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-2863df3346e6e0796248	Spectrum
Predicted GC-MS	Aldehydes, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	Spectrum

NMR

Type	Description	View
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00071

Pubchem Compound ID

Not Available

Pubchem Substance ID

3371

ChEBI ID

17478

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

ALDEHYDES

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

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).

Showing Compound Aldehydes (FDB004858)

Structure for FDB004858 (Aldehydes)