ContaminantDB: (2E,4E)-2,4-Nonadienal

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:58:13 UTC

Update Date

2016-11-09 01:18:31 UTC

Accession Number

CHEM027768

Identification

Common Name

(2E,4E)-2,4-Nonadienal

Class

Small Molecule

Description

(2E,4E)-2,4-Nonadienal is found in animal foods. Flavour and fragrance ingredient. (2E,4E)-2,4-Nonadienal is present in American cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foodstuffs such as skimmed milk and edible fats and oils.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Nonadien-1-al	HMDB
FEMA 3212	HMDB
Nona-2,4-dien-1-al	HMDB
Nona-2,4-dienal	HMDB

Chemical Formula

C₉H₁₄O

Average Molecular Mass

138.207 g/mol

Monoisotopic Mass

138.104 g/mol

CAS Registry Number

5910-87-2

IUPAC Name

(2Z,4E)-nona-2,4-dienal

Traditional Name

(2Z,4E)-nona-2,4-dienal

SMILES

CCCC\C=C\C=C/C=O

InChI Identifier

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-

InChI Key

ZHHYXNZJDGDGPJ-MDAAKZFYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.12 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.62	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.1	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	5	ChemAxon
Refractivity	46.16 m³·mol⁻¹	ChemAxon
Polarizability	16.86 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9100000000-82bb412e58e880ca1ac6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-ae99edf90cc56cf8abbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ri-9500000000-781d1b1ac4681efafdb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktf-9000000000-bab44ffaad1253f9b544	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-88e78e925e342b78e4db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-c438980ef9c50fd32ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-85099bcfbb9c9be259b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-9000000000-07d9334ceed9ec76573c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lfu-9000000000-ec1ddcd4c5dfcaeea1e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-f09845f58fa959eccaf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-19354149df8bc2d1cedc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-819b225994cf9addda92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-7cad225296a7378c6ce3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031685

FooDB ID

FDB011673

Phenol Explorer ID

Not Available

KNApSAcK ID

C00034756

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4933957

ChEBI ID

Not Available

PubChem Compound ID

6428555

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

(2E,4E)-2,4-Nonadienal (CHEM027768)

Structure for CHEM027768: (2E,4E)-2,4-Nonadienal