Showing Compound gamma-Diosphenol (FDB015992)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:10 UTC

Update date

2018-05-29 01:24:04 UTC

Primary ID

FDB015992

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

gamma-Diosphenol

Description

gamma-Diosphenol, also known as γ-diosphenol, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a significant number of articles have been published on gamma-Diosphenol.

CAS Number

54783-36-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2-Cyclohexen-1-one, 2-hydroxy-6-methyl-3-(1-methylethyl)-	biospider
2-Hydroxy-3-(isopropyl)-6-methylcyclohex-2-en-1-one	HMDB
2-Hydroxy-3-isopropyl-6-methyl-2-cyclohexen-1-one	HMDB
2-Hydroxy-6-methyl-3-(1-methylethyl)-2-cyclohexen-1-one	HMDB
2-Hydroxy-6-methyl-3-(1-methylethyl)-2-cyclohexen-1-one, 9ci	HMDB
2-Hydroxy-6-methyl-3-(1-methylethyl)-2-cyclohexen-1-one, 9CI	db_source
g-Diosphenol	Generator
Pseudodiosphenol	HMDB
Y-diosphenol	HMDB
y-Diosphenol	db_source

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.59 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.49	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.31 m³·mol⁻¹	ChemAxon
Polarizability	18.98 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

C10H16O2

IUPAC name

2-hydroxy-6-methyl-3-(propan-2-yl)cyclohex-2-en-1-one

InChI Identifier

InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-7,12H,4-5H2,1-3H3

InChI Key

POVACFJTDXZOQT-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1=C(O)C(=O)C(C)CC1

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

Classification

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Enol
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

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Property	Value	Reference
Boiling Point	Bp5 93-98°	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 71.39%; H 9.59%; O 19.02%	DFC
Melting Point	Mp 34.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	gamma-Diosphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053r-9400000000-3d9282e143be64e01dbf	Spectrum
Predicted GC-MS	gamma-Diosphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adj-9430000000-0b7c24c071daebd8fa55	Spectrum
Predicted GC-MS	gamma-Diosphenol, 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	splash10-014i-1900000000-e591fdcf9409358f4b63	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9800000000-e0522475245388897234	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-756c18a2ed0d190e94f2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-50f6d5168d37d0e2d8cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-e1e4d4639235c78a4782	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-100r-9800000000-5245e64276bbe5f719a6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-23af486d3706a94c44f6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gba-9600000000-929ca1fb43695d265179	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-1900000000-e7955c8dc66078559f51	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05q9-9600000000-270d5d3eb7309501d637	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-9000000000-c985ad515f6e46677ce6	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

97326

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

108261

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37014

CRC / DFC (Dictionary of Food Compounds) ID

KLW26-U:KLW26-U

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00010851

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

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

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound gamma-Diosphenol (FDB015992)

Structure for FDB015992 (gamma-Diosphenol)