Showing Compound 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one (FDB013905)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:58 UTC

Update date

2015-07-20 23:03:31 UTC

Primary ID

FDB013905

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one

Description

1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one.

CAS Number

127-42-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one	HMDB
(e)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one	HMDB
(E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one	biospider
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one	HMDB
1-(2,6,6-Trimethyl-2-cyclohexene-1-yl)-1-penten-3-one	HMDB
1-2,6,6-Trimethylcyclohex-2-en-1-yl	HMDB
1-2,6,6-Trimethylcyclohex-2-en-1-yl;pent-1-en-3-one	biospider
1-Methyl-a-ionone	HMDB
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-	biospider
5-(2,6,6-Trimethyl-2-cyclohexenyl)-4-penten-3-one	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.57	ALOGPS
logP	4.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-5	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	66.72 m³·mol⁻¹	ChemAxon
Polarizability	25.05 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-2-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/h7-9,13H,5-6,10H2,1-4H3/b9-8+

InChI Key

VPKMGDRERYMTJX-CMDGGOBGSA-N

Isomeric SMILES

CCC(=O)\C=C\C1C(C)=CCCC1(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

Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp2.6 97°	DFC
Charge	Not Available
Density	d25 0.92	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.50%; H 10.75%; O 7.75%	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	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054w-4900000000-b045f61f4b940110d85e	Spectrum
Predicted GC-MS	1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one, 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-1790000000-09686e5ff6b3a58b4acf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053j-6910000000-fecd50f9bb9d5c4c3c91	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktu-9200000000-785074f4dff70d3ce57b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-bad4fe272ecf0676b0f6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3690000000-4c790dd84825b7f4dda3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ts-4900000000-a18d770da8832df84b3c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-1910000000-5813a9f1a635d1587838	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0q2a-8910000000-94c9ddb49918998223f0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1910000000-52aca7acb363bd0c28c4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-4900000000-0d6be0132d5d641de6d1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9500000000-9bdb96bba0f00804a71e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4521710

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5371084

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35245

CRC / DFC (Dictionary of Food Compounds) ID

JJT25-F:JJT25-F

EAFUS ID

2246

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

rw1011971

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
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.