Showing Compound Dihydrojasmone (FDB008180)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2019-11-26 03:02:14 UTC

Primary ID

FDB008180

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dihydrojasmone

Description

Dihydrojasmone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Dihydrojasmone is a fresh, herbal, and jasmin tasting compound. Dihydrojasmone has been detected, but not quantified in, citrus. This could make dihydrojasmone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dihydrojasmone.

CAS Number

1128-08-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amyl-3-methyl-2-cyclopenten-1-one	HMDB
2-Cyclopenten-1-one, 3-methyl-2-pentyl-	biospider
2-N-Pentyl-3-methyl-2-cyclopenten-1-one	HMDB
2-n-Pentyl-3-methyl-2-cyclopenten-1-one	biospider
2-Pentyl-3-methyl-2-cyclopenten-1-one	HMDB
3-Methyl-2-(N-pentanyl)-2-cyclopenten-1-one	HMDB, MeSH
3-Methyl-2-(n-pentanyl)-2-cyclopenten-1-one	biospider
3-Methyl-2-pentyl-2-cyclopenten-1-one	HMDB
3-Methyl-2-pentyl-cyclopent-2-enone	HMDB
3-Methyl-2-pentylcyclopent-2-en-1-one	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.46	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.6	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	51.78 m³·mol⁻¹	ChemAxon
Polarizability	20.66 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

C11H18O

IUPAC name

3-methyl-2-pentylcyclopent-2-en-1-one

InChI Identifier

InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

InChI Key

YCIXWYOBMVNGTB-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1=C(C)CCC1=O

Average Molecular Weight

166.26

Monoisotopic Molecular Weight

166.135765198

Classification

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 115-117°	DFC
Charge	Not Available
Density	d184 0.92	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.47%; H 10.91%; O 9.62%	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
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0iml-9400000000-a9ad6584e7f14ccde4f3	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-02hj-9700000000-fbe45b6deff4c436a788	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0ik9-7900000000-79a7d490f28c7bc92c64	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0ikc-7900000000-c07ace9e4f88c96f29cf	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0iml-9400000000-a9ad6584e7f14ccde4f3	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-02hj-9700000000-fbe45b6deff4c436a788	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0ik9-7900000000-79a7d490f28c7bc92c64	Spectrum
GC-MS	Dihydrojasmone, non-derivatized, GC-MS Spectrum	splash10-0ikc-7900000000-c07ace9e4f88c96f29cf	Spectrum
Predicted GC-MS	Dihydrojasmone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9700000000-6b8a4052589c5f46caee	Spectrum
Predicted GC-MS	Dihydrojasmone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-7b2779bb29dca9d02c67	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-05d13aeec0ec1585b4fa	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-092a-4900000000-9ecbc817bebd6b19e66d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0btd-7900000000-7209912290de3f71d60c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4j-9700000000-f449a02b54e66ae75439	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-bc8358eb2ab225dea490	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4j-9700000000-f449a02b54e66ae75439	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-7900000000-7209912290de3f71d60c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-092a-4900000000-9ecbc817bebd6b19e66d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-7b2779bb29dca9d02c67	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-05d13aeec0ec1585b4fa	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-cfff3babc03fd4956266	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lk9-9800000000-83285acb7cf1e3448707	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9100000000-e64759fbf9737c9a2741	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-55dfd8185695db67befc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-e4378c3a759e06116abb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9800000000-776594568a877666eaf3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-05af9fd30de6fd63473b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-b8664fb1978ed375317f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0904-5900000000-27e60aa0dd222c443635	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-096u-8900000000-8efb9f0e908dc9d97b82	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9200000000-515a2a4da1b28748c2ac	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9100000000-93cd3d88fe8a012ace90	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56166

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62378

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31565

CRC / DFC (Dictionary of Food Compounds) ID

DDG02-F:DDG02-F

EAFUS ID

2921

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

rw1009071

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
myrrh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
outdoor	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice	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.