Showing Compound Geranial (FDB013702)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:51 UTC

Update date

2019-11-26 03:08:53 UTC

Primary ID

FDB013702

Secondary Accession Numbers

FDB013721

Chemical Information

FooDB Name

Geranial

Description

Geranial, also known as (2E)-geranial or alpha-citral, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, geranial is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Geranial.

CAS Number

141-27-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadien-1-al	HMDB
(2E)-3,7-Dimethyl-2,6-octadienal	HMDB
(2E)-3,7-Dimethylocta-2,6-dienal	biospider
(2E)-Geranial	ChEBI
(e)-3,7-Dimethyl-2,6-octadienal	HMDB
(E)-3,7-Dimethyl-2,6-octadienal	HMDB
(e)-3,7-Dimethylocta-2,6-dienal	HMDB
(E)-3,7-Dimethylocta-2,6-dienal	biospider
(e)-Citral	ChEBI
(E)-Citral	biospider

Showing 1 to 10 of 43 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.66	ChemAxon
logS	-2.6	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	4	ChemAxon
Refractivity	50.12 m³·mol⁻¹	ChemAxon
Polarizability	18.6 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

C10H16O

IUPAC name

(2E)-3,7-dimethylocta-2,6-dienal

InChI Identifier

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

InChI Key

WTEVQBCEXWBHNA-JXMROGBWSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C\C=O

Average Molecular Weight

152.237

Monoisotopic Molecular Weight

152.120115135

Classification

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enal (CHEBI:16980 )
monoterpenoid (CHEBI:16980 )
Acyclic monoterpenoids (C01499 )
Linear monoterpenes (C01499 )
Acyclic monoterpenoids (LMPR0102010003 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Extracellular

Subcellular:

Biofluid and excreta:

Saliva

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Household products:

Antimicrobial agent

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 119°	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 78.90%; H 10.59%; O 10.51%	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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-014l-9100000000-92c761fd6ee64c67e40e	2014-09-20	View Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-ccb0a3f327b5d2362bb9	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-131249cb1d7fb343fe10	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-dcdfd8342f2d4ce5a439	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-3c1a8e898f563c833b2c	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-90723459c49195367705	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-ccb0a3f327b5d2362bb9	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-131249cb1d7fb343fe10	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-dcdfd8342f2d4ce5a439	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-3c1a8e898f563c833b2c	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-90723459c49195367705	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-ccb0a3f327b5d2362bb9	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-131249cb1d7fb343fe10	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-dcdfd8342f2d4ce5a439	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-3c1a8e898f563c833b2c	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-90723459c49195367705	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-ccb0a3f327b5d2362bb9	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-131249cb1d7fb343fe10	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-dcdfd8342f2d4ce5a439	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-3c1a8e898f563c833b2c	Spectrum
GC-MS	Geranial, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-90723459c49195367705	Spectrum
Predicted GC-MS	Geranial, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0159-9300000000-625c688e32f3edaf287c	Spectrum
Predicted GC-MS	Geranial, 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	splash10-0udi-1900000000-84bd30b4e03200f6db52	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-1010-8900000000-8aa62bcc7a1bcaa41a1e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-79a3e6745a117da8309b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-21d238fd55ee29af690f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-b84583833bad67467cf0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9700000000-a5e231c57e7f56a65d6d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0900000000-70e7a03f5a911f54f098	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-3128155f72d867d46318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-9b92fab117afca4b3a0a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05o0-9100000000-9c5fcd575fed478bccf6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05qc-9000000000-85ae79bf95f3094e7a85	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-1a9a16cf8ea66689ce6a	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16980

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35092

CRC / DFC (Dictionary of Food Compounds) ID

JGH37-H:JGB05-S

EAFUS ID

Not Available

Dr. Duke ID

CITRAL-A|CITRAL-ALPHA|GERANIAL|TRANS-CITRAL

BIGG ID

Not Available

KNApSAcK ID

C00003036

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

141-27-5

GoodScent ID

rw1041341

SuperScent ID

Not Available

Wikipedia ID

Geranial

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

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Descriptor	ID	Definition	Reference
anti aflatoxin	35222	A substance that diminishes the rate of a chemical reaction.	DUKE
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti Epstein-Barr virus	22587	A substance that destroys or inhibits replication of viruses.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
anti yeast	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
antitumor	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
chemopreventive	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
estrogenic			DUKE
fungicide	24127	A substance used to destroy fungal pests.	DUKE
glutathionigenic			DUKE

Showing 1 to 10 of 12 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint	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