(E)-3-oxo-beta-ionone (CED0061968)

Record Information

Version

1.0

Creation Date

2016-05-27 01:31:02 UTC

Update Date

2026-04-05 20:20:46 UTC

SynCED ID

CED0061968

Secondary Accession Numbers

CHEM041486

Identification

Common Name

(E)-3-oxo-beta-ionone

Class

Small Molecule

Description

(E)-3-oxo-beta-ionone is an organic compound with the formula C13H18O2 and an average molecular weight of 206.28 g/mol. (E)-3-oxo-beta-ionone belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. The compound is found in or released from 16 recorded sources across several industrial and consumer sectors. Within the Electrical & Electronic Equipment sector, it is associated with batteries, capacitors, cell phones, printed circuit boards, wires and cables, and one additional source. In the realm of household cleaning and consumer products, it is found in other smoking requisites, non electric simulated smoking devices, and pipe accessories. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Additional sources include lubricants from the energy, oil and gas sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and food packaging from the food, food processing and cookware sector, as well as two other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-oxo-b-Ionone	Generator
4-oxo-Β-ionone	Generator
(e)-3-oxo-b-Ionone	Generator
(e)-3-oxo-Β-ionone	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Mass

206.285 g/mol

Monoisotopic Mass

206.131 g/mol

CAS Registry Number

29790-29-2

IUPAC Name

2,4,4-trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

2,4,4-trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

SMILES

[H]\C(=C(\[H])C1=C(C)C(=O)CCC1(C)C)C(C)=O

InChI Identifier

InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+

InChI Key

OBHGOXFSRVNKBS-AATRIKPKSA-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

Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Cyclohexenone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Cyclic ketone
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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

Applications

Not Available

Biological Roles

allelochemical (PMC9227131 )?

Chemical Roles

Not Available

Organoleptic Effects

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	0.26 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0950000000-789d9abb07e451f66e5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052k-4910000000-358708a5b1ca948b775c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066r-9400000000-b8ce02759295af54bab4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0290000000-cf7866d32048ed8e1890	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0690000000-fd28674b774c305a28bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-2900000000-8ce5f4ccfdde8e1eb6b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4s-0930000000-50b5ae68b806c74f3d8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000b-6900000000-3b492a8c5028bf0d6abb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kg-9600000000-80e27125331966124004	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-5535f56d1e770e37902d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08g0-0940000000-414774f73af7bf5d14c3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r2-0900000000-3e4b71b70a149afe4271	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2490.0 Log mg/kg [1400:4400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000562	Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.345 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.38 Statistical Significance 2.80e-04 Supporting Reference Compounds 16 E-value 2.17978
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.38 Statistical Significance 2.90e-04 Supporting Reference Compounds 14 E-value 2.25763
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.38 Statistical Significance 2.80e-04 Supporting Reference Compounds 14 E-value 2.17978
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.38 Statistical Significance 0.0017 Supporting Reference Compounds 52 E-value 13.0787
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.38 Statistical Significance 0.0019 Supporting Reference Compounds 82 E-value 15.1806
Click to view 3D structure	Beta-lactoglobulin	P02754	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.347 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.38 Statistical Significance 9.00e-04 Supporting Reference Compounds 47 E-value 7.00643
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.38 Statistical Significance 0.0019 Supporting Reference Compounds 53 E-value 14.7914
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.38 Statistical Significance 6.30e-04 Supporting Reference Compounds 31 E-value 4.9045
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P28700	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.38 Statistical Significance 4.70e-04 Supporting Reference Compounds 17 E-value 3.65891
Click to view 3D structure	Prosaposin	P07602	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.38 Statistical Significance 8.30e-04 Supporting Reference Compounds 31 E-value 6.46149
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P62965	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.38 Statistical Significance 1.00e-04 Supporting Reference Compounds 7 E-value 0.778492
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P22935	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.38 Statistical Significance 1.00e-04 Supporting Reference Compounds 7 E-value 0.778492
Click to view 3D structure	Sphingolipid delta(4)-desaturase DES1	Q5XIF5	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.491 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P40220	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.38 Statistical Significance 1.00e-04 Supporting Reference Compounds 5 E-value 0.778492
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.38 Statistical Significance 8.00e-04 Supporting Reference Compounds 20 E-value 6.22794
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.38 Statistical Significance 7.90e-04 Supporting Reference Compounds 19 E-value 6.15009
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.38 Statistical Significance 0.0023 Supporting Reference Compounds 38 E-value 18.1389
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.38 Statistical Significance 0.0204 Supporting Reference Compounds 109 E-value 158.735
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.38 Statistical Significance 0.0177 Supporting Reference Compounds 104 E-value 137.715
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.38 Statistical Significance 0.2075 Supporting Reference Compounds 686 E-value 1615.53
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.38 Statistical Significance 0.1144 Supporting Reference Compounds 391 E-value 890.595
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.38 Statistical Significance 0.4403 Supporting Reference Compounds 763 E-value 3428.09