Showing Compound Methyl-delta-ionone (FDB009825)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:49 UTC

Update date

2018-05-28 23:25:52 UTC

Primary ID

FDB009825

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl-delta-ionone

Description

Methyl-delta-ionone, also known as methyl-δ-ionone, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Methyl-delta-ionone.

CAS Number

7784-98-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl-δ-ionone	Generator
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-1-penten-3-one	HMDB
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)pent-1-en-3-one	HMDB
5-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-4-penten-3-one	HMDB
delta-Methylionone	HMDB
1-Penten-3-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-	biospider
Methylionone, delta-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	4.35	ALOGPS
logP	4.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.8	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	66.98 m³·mol⁻¹	ChemAxon
Polarizability	25.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H22O

IUPAC name

(1E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one

InChI Identifier

InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h6-9,11,13H,5,10H2,1-4H3/b9-8+

InChI Key

ZQJCPDKTEXSWTH-CMDGGOBGSA-N

Isomeric SMILES

CCC(=O)\C=C\C1C(C)C=CCC1(C)C

Average Molecular Weight

206.3239

Monoisotopic Molecular Weight

206.167065326

Classification

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Megastigmane sesquiterpenoid
Sesquiterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

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
Predicted GC-MS	Methyl-delta-ionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05p7-5900000000-cacdb36adb956fc1a1a4	Spectrum
Predicted GC-MS	Methyl-delta-ionone, 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	splash10-0a4i-2790000000-7445bc73f150aeaa79b2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-7920000000-b79bbbb180661a88dd78	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9200000000-250debaca359dea020ef	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-5714a348fa661735c0e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4890000000-a4d196c0f4d4eab09bff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n1-5900000000-70b68aab3bc7f01016a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4900000000-4bfade2448b1e87bd33d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-5900000000-4d3584913a96a6d1c90a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0690-9400000000-ab48ab7c749fb34bc507	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0592-0920000000-ed386d8e8a9a7cefb56d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-7900000000-db55675f0c5b9de02846	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576434

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463913

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32397

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

2308

Dr. Duke ID

Not Available

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

rw1032751

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

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