ContaminantDB: 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 02:10:13 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006117

Identification

Common Name

BETA-IONONE

Class

Small Molecule

Description

An ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-beta-Ionone	ChEBI
beta-e-Ionone	ChEBI
beta-Ionon	ChEBI
trans-beta-Ionone	ChEBI
(e)-b-Ionone	Generator
(e)-Β-ionone	Generator
b-e-Ionone	Generator
Β-e-ionone	Generator
b-Ionon	Generator
Β-ionon	Generator
trans-b-Ionone	Generator
trans-Β-ionone	Generator
b-Ionone	Generator
Β-ionone	Generator
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one	HMDB
(3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one	HMDB
(e)-beta -Ionone	HMDB
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(e)-3-buten-2-one	HMDB
beta -e-Ionone	HMDB
FEMA 2595	HMDB
Ionone, beta	HMDB
trans-beta -Ionone	HMDB
[e]-4-[2,6,6-Trimethyl-1-cyclohexen-1-yl]-3-buten-2-one	HMDB
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one	MeSH, HMDB
beta-Ionone, (trans)-isomer	MeSH, HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Mass

192.297 g/mol

Monoisotopic Mass

192.151 g/mol

CAS Registry Number

14901-07-6

IUPAC Name

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Traditional Name

β-ionone

SMILES

CC(=O)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChI Key

PSQYTAPXSHCGMF-BQYQJAHWSA-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

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

ionone (CHEBI:32325 )

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	0.1 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.28	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	-4.7	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	2	ChemAxon
Refractivity	61.82 m³·mol⁻¹	ChemAxon
Polarizability	23.36 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-8900000000-c13b694647d1f5e201bf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-3900000000-b2fd6907056260485dd2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-9800000000-3e2f914b8442dedd62d9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-6900000000-a0ed0929b7cb7526955d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-4900000000-3169016f24891f9035d6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-8900000000-c13b694647d1f5e201bf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-3900000000-b2fd6907056260485dd2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-9800000000-3e2f914b8442dedd62d9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-6900000000-a0ed0929b7cb7526955d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-4900000000-3169016f24891f9035d6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-2900000000-00c10c6b19261d08ffea	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-0900000000-0f7a122ff9743bcbf077	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004u-4900000000-9dad39944d71a20a0f87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9400000000-77a4b4a15731ccc83316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-b62117da7fb50997c027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-e7133a7253517651678a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ed-3900000000-c1d86be9896bad6ad97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-2dfc2141d793c1b81afc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gl-7900000000-4e2d786c5425c33577a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-66ef449f7e5f91221704	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	splash10-0007-0900000000-85f77f47306d55836911	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-5f53d8abc51bbf1e4e99	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004l-6900000000-9288b23b92d86ede5336	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum