Showing Compound (Z)-6-Nonenal (FDB002937)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:35 UTC

Update date

2019-11-26 02:58:11 UTC

Primary ID

FDB002937

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(Z)-6-Nonenal

Description

(Z)-6-Nonenal, also known as (cis)-non-6-enal, 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 (Z)-6-Nonenal is a cantaloupe, cucumber, and green tasting compound (Z)-6-Nonenal has been detected, but not quantified in, several different foods, such as green vegetables, fruits, carrots (Daucus carota ssp. sativus), cucumbers (Cucumis sativus), and fishes. This could make (Z)-6-nonenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (Z)-6-Nonenal.

CAS Number

2277-19-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(6Z)-6-Nonenal	ChEBI
(cis)-6-Nonenal	ChEBI
(cis)-Non-6-enal	ChEBI
(Z)-6-Nonenal	biospider
(Z)-Non-6-enal	HMDB
6-cis-Nonenal	HMDB
6-Nonenal, (6Z)-	biospider
6-Nonenal, (Z)-	biospider
6-Nonenal, cis-	biospider
cis-6-Nonen-1-al	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.21	ALOGPS
logP	2.62	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.51	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	6	ChemAxon
Refractivity	45.07 m³·mol⁻¹	ChemAxon
Polarizability	17.45 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

C9H16O

IUPAC name

(6Z)-non-6-enal

InChI Identifier

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-

InChI Key

RTNPCOBSXBGDMO-ARJAWSKDSA-N

Isomeric SMILES

CC\C=C/CCCCC=O

Average Molecular Weight

140.2227

Monoisotopic Molecular Weight

140.120115134

Classification

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
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Animal

Plant:

Cucurbitaceae

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp17 83°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.09%; H 11.50%; O 11.41%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(Z)-6-Nonenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-9000000000-feaa022058c10618101f	Spectrum
Predicted GC-MS	(Z)-6-Nonenal, 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	splash10-0006-1900000000-a780778acb808518663b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-2a1a52a0318aab57b7ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-aa619730bab1895738c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-f05cd1c5545492a9f8ec	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-3da83c5f3e4b0fb3e226	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b95b8b5c1d0e470d728b	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c458f09e6091931ba80e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-1f73d9183ea2d293e02d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-fb716ac1cb48560b9ff4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9000000000-cacda6280404b9fef81a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-9000000000-0491a0e94c99768d6b21	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-d41de8942f2e532117d7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4515200

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362720

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30958

CRC / DFC (Dictionary of Food Compounds) ID

CPK65-P:CPK66-Q

EAFUS ID

2703

Dr. Duke ID

CIS-6-NONENAL

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

rw1031551

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
cantaloupe	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cucumber	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.