xi-2,2,6-Trimethyl-1,4-cyclohexanedione (CED0064004)

Record Information

Version

1.0

Creation Date

2016-05-26 03:06:24 UTC

Update Date

2026-08-25 12:39:51 UTC

Accession Number

CHEM032049

Identification

Common Name

xi-2,2,6-Trimethyl-1,4-cyclohexanedione

Class

Small Molecule

Description

xi-2,2,6-Trimethyl-1,4-cyclohexanedione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C9H14O2 and an average molecular weight of 154.21 g/mol. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄O₂

Average Molecular Mass

154.206 g/mol

Monoisotopic Mass

154.099 g/mol

CAS Registry Number

20547-99-3

IUPAC Name

2,2,6-trimethylcyclohexane-1,4-dione

Traditional Name

2,2,6-trimethylcyclohexane-1,4-dione

SMILES

CC1CC(=O)CC(C)(C)C1=O

InChI Identifier

InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3

InChI Key

HVHHZSFNAYSPSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
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

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	8.91 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.95	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	17.71	ChemAxon
pKa (Strongest Basic)	-7.2	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	0	ChemAxon
Refractivity	42.54 m³·mol⁻¹	ChemAxon
Polarizability	16.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0536-9300000000-79dd692338c33f7495e9	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	splash10-0a4i-1900000000-768aa03f2670c6de38db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-8900000000-e0a5e91780e9a7ebec1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-bcb1c7f838418060f07d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-a5ad2a3f7a7bec0bd898	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2900000000-bed23677c069e2fa581e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5l-9200000000-1ca755cc57b30366538b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-6900000000-56ed934496a86e68848a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9600000000-968b3b3661e65d73252a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-9c1abaf53b9e93f55ec8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-2b724c24a95a3652b801	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2900000000-20bc22d99fd21f9e3a43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-7d7d291e60cacb7b0a60	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	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
2104.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	1.24559
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	1.24559
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	1.24559
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	1.24559
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	461.802
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	74.4239
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	2901.36
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	3163.64
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	1607.28
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	1974.88
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	3214.47
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	141.063
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	59.0097
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	23.8997
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	2145.37
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	534.668
Click to view 3D structure	Beta-lactamase bla(BEL1)	Q3SAW3	Pseudomonas aeruginosa	Predicted (SEA)	6.22794
Click to view 3D structure	Beta-lactamase	A8RR46	Bacillus clausii	Predicted (SEA)	6.22794
Click to view 3D structure	Beta-lactamase	D2SSQ3	Pseudomonas aeruginosa	Predicted (SEA)	6.22794
Click to view 3D structure	Beta-lactamase SCO-1	A1E3K9	Escherichia coli	Predicted (SEA)	6.22794
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	29.427
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	2161.48
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7342.58
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	40.9487