2-Isovaleryl-1,3-indanedione (CED0186345)

Record Information

Version

1.0

Creation Date

2016-05-22 04:40:48 UTC

Update Date

2026-08-19 05:31:05 UTC

Accession Number

CHEM017826

Identification

Common Name

2-Isovaleryl-1,3-indanedione

Class

Small Molecule

Description

2-Isovaleryl-1,3-indanedione is an organic compound with the formula C14H14O3 and an average molecular weight of 230.26 g/mol. 2-Isovaleryl-1,3-indanedione belongs to the indanones, a subclass of indanes within the organic compounds. It is further classified within the superclass of benzenoids. The compound is identified in 10 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with antennas, discharge lamps, fixed capacitors and their manufacture, gas filled discharge tubes with solid cathode, and hybrid capacitors. In the category of household cleaning and consumer products, it is found in ash trays, soap detergents, and perfumes within detergents and soaps. Additionally, it is utilized in the food, food processing and cookware sector for food preservation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Valone	MeSH

Chemical Formula

C₁₄H₁₄O₃

Average Molecular Mass

230.263 g/mol

Monoisotopic Mass

230.094 g/mol

CAS Registry Number

83-28-3

IUPAC Name

2-(3-methylbutanoyl)-2,3-dihydro-1H-indene-1,3-dione

Traditional Name

valone

SMILES

CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

InChI Key

PVWMAOPFDINGAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Aryl alkyl ketone
Aryl ketone
1,3-diketone
1,3-dicarbonyl compound
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

Not Available

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	0.17 g/L	ALOGPS
logP	2.32	ALOGPS
logP	2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.18 m³·mol⁻¹	ChemAxon
Polarizability	24.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dl-9710000000-08bc0d521a33b8dc0033	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1390000000-6a7a9a99868435825a55	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4920000000-f140a0fdfac0da06b32f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-6900000000-76981a25b7ef1fe5e7d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0290000000-81c13905943154f5f9fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-2940000000-0b9b4aae374b79c898fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-7900000000-79261ddeff54ba24b47e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
291.0	Log mg/kg	[160:520]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available

Pathways

0 pathways

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	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	102.761
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	59.6325
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	13.0787
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	13.5458
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	179.91
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	7.70707
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	8.01847
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	15.0249
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	239.62
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	908.5
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	149.237
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	149.237
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	58.3869
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	47.0209
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	39.5474
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	273.562
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	67.9624
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	212.528
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	3.03612
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	411.355
Click to view 3D structure	Human rhinovirus A protease	Q4U254	Human rhinovirus sp.	Predicted (SEA)	82.598
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	357.717