Cannabis Compound Database: Showing Compound Card for (Z)-3-Hexenal (CDB005326)

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Record Information

Version

1.0

Created at

2020-04-17 19:31:58 UTC

Updated at

2020-12-07 19:11:57 UTC

CannabisDB ID

CDB005326

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

(Z)-3-Hexenal

Description

(Z)-3-Hexenal, also known as 3-hexenal or (e)-2-hexanal, 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. Thus, (Z)-3-hexenal is considered to be a fatty aldehyde lipid molecule (Z)-3-Hexenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-3-Hexenal is an apple, fatty, and fruity tasting compound. Outside of the human body, (Z)-3-Hexenal has been detected, but not quantified in, several different foods, such as olives, sourdocks, grapefruit/pummelo hybrids, cumins, and common chokecherries. This could make (Z)-3-hexenal a potential biomarker for the consumption of these foods. The cis-isomer of 3-hexenal. (Z)-3-Hexenal is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-Hexenal	ChEBI
(3Z)-3-Hexenal	HMDB
(Z)-3-Hexen-1-al	HMDB
(Z)-Hex-3-enal	HMDB
3-(Z)-Hexenal	HMDB
cis-3-Hexenal	HMDB
FEMA 2561	HMDB
Hex-cis-3-enal	HMDB
(e)-2-Hexanal	MeSH, HMDB
e-2-Hexanal	MeSH, HMDB
Caproic aldehyde	MeSH, HMDB
Capronaldehyde	MeSH, HMDB
Hexanal	MeSH, HMDB
N-Hexanal	MeSH, HMDB
Hexanaldehyde	MeSH, HMDB
3-Hexenal	MeSH, HMDB
(Z)-3-Hexenal	MeSH

Chemical Formula

C₆H₁₀O

Average Molecular Weight

98.14

Monoisotopic Molecular Weight

98.0732

IUPAC Name

(3Z)-hex-3-enal

Traditional Name

cis-3-hexenal

CAS Registry Number

6789-80-6

SMILES

CC\C=C/CC=O

InChI Identifier

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-

InChI Key

GXANMBISFKBPEX-ARJAWSKDSA-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
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hexenal (CHEBI:23292 )
Fatty aldehydes (LMFA06000110 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.61	ALOGPS
logP	1.29	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	18.39	ChemAxon
pKa (Strongest Basic)	-7	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	3	ChemAxon
Refractivity	31.26 m³·mol⁻¹	ChemAxon
Polarizability	11.41 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-3fc6eede17f937378355	2015-03-01	View Spectrum
GC-MS	(Z)-3-Hexenal, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e5a3c79d27472fedbaa8	Spectrum
GC-MS	(Z)-3-Hexenal, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e5a3c79d27472fedbaa8	Spectrum
Predicted GC-MS	(Z)-3-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-a8fa37c7f750f98c7771	Spectrum
Predicted GC-MS	(Z)-3-Hexenal, 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	splash10-0002-9000000000-12bdaf9a6b3bd6782457	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-e1aded4ef04348f8bb63	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-11e4baaa95b766b3739f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-8bd3bf55e81213a76b57	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-2db5c1b677eabce1e177	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2ebc07e0dec1ebb59a70	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-21c5ae8d52f2e0f4cd33	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-53c4fe80e1167a9fbd5f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-4c54504b9fc5e212f689	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9000000000-99dbfbe40316bfec0626	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apu-9000000000-ec7e7393a807e4e80023	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdr-9000000000-3a407c8e8a688c2f3722	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum