ContaminantDB: DEHYDRODIHYDROIONONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:24 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005307

Identification

Common Name

DEHYDRODIHYDROIONONE

Class

Small Molecule

Description

A member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Didehydro-7,8-dihydro-beta-ionone	ChEBI
4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one	ChEBI
4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanone	ChEBI
4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)butan-2-one	ChEBI
4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one	ChEBI
7,8-Dihydro-3,4-dehydro-beta-ionone	ChEBI
Dehydrodihydroionone	ChEBI
FEMA 3447	ChEBI
3,4-Didehydro-7,8-dihydro-b-ionone	Generator
3,4-Didehydro-7,8-dihydro-β-ionone	Generator
7,8-Dihydro-3,4-dehydro-b-ionone	Generator
7,8-Dihydro-3,4-dehydro-β-ionone	Generator
4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl) butane-2-one	HMDB
dihydrodehydro-beta-Ionone	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Mass

192.297 g/mol

Monoisotopic Mass

192.151 g/mol

CAS Registry Number

20483-36-7

IUPAC Name

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

Traditional Name

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

SMILES

CC(=O)CCC1=C(C)C=CCC1(C)C

InChI Identifier

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3

InChI Key

SQFRYZPEWOZAKJ-UHFFFAOYSA-N

Chemical Taxonomy

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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	4.15	ALOGPS
logP	2.92	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-7.3	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	61.85 m³·mol⁻¹	ChemAxon
Polarizability	23.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-5900000000-5736fe8e960c46e93ba3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-1900000000-0e04520fc1c4c99c5426	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p3-4900000000-95189d759958da4cd7db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9400000000-a0c1a282f3fe2da24144	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-88505512782936b3ed7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-d9772c13d17a491dc87d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-d83f781d2e263e20e007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-0900000000-25eb405119b32dd9570a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g3-5900000000-f9568278d81f5d6dc1b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9400000000-cdeeb27239a996dcb3ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-14436e4d9ff8d032db54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-2900000000-4fc59527a3e46530a631	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-5900000000-68b6ab45c521a59d612e	Spectrum