ContaminantDB: DIHYDRO-BETA-IONONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:04 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005355

Identification

Common Name

DIHYDRO-BETA-IONONE

Class

Small Molecule

Description

A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,8-Dihydro-beta-ionone	ChEBI
Dihydro-beta-ionone	ChEBI
7,8-Dihydro-b-ionone	Generator
7,8-Dihydro-β-ionone	Generator
Dihydro-b-ionone	Generator
Dihydro-β-ionone	Generator
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9ci	HMDB
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one	HMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone	HMDB
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)butan-2-one	HMDB
5-Megastigmen-9-one	HMDB
7,8-dehydro-beta-Ionone	HMDB
alpha,beta-dihydro-beta-Ionone	HMDB
Oxidized latia luciferin	HMDB
Oxidized-latia-luciferin	HMDB

Chemical Formula

C₁₃H₂₂O

Average Molecular Mass

194.313 g/mol

Monoisotopic Mass

194.167 g/mol

CAS Registry Number

17283-81-7

IUPAC Name

4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

Traditional Name

dihydro-β-ionone

SMILES

CC(=O)CCC1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

InChI Key

QJJDNZGPQDGNDX-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

methyl ketone (CHEBI:18015 )
Latia luciferin (CHEBI:18015 )
a luciferin (OXIDIZED-LATIA-LUCIFERIN )

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	0.12 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.28	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	60.73 m³·mol⁻¹	ChemAxon
Polarizability	23.91 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	splash10-0f96-5900000000-426d07033f81ec504148	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	splash10-002b-1900000000-ffcdf81995ea9c0023f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p1-5900000000-3c9601b171b3605b7cc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldl-9400000000-4255fb596f7378e3c7d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-656a64489e25605f3a12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-264de3181ce7b4fd99d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-65cea0c82072bbc70d2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f4ac9f2710ef63610b81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0900000000-48de34554de0356e0d73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0595-5900000000-5e6f1faa2f2f94e74dfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-df1e27a7ad978e5bb657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-7900000000-8fbc426a01b29c3986b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9300000000-156f9327780578e5a4f1	Spectrum