ContaminantDB: 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:44:18 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027437

Identification

Common Name

2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione

Class

Small Molecule

Description

2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione is found in tea. 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione is a constituent of the essential oil of Leptospermum scoparium (red tea).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Butanoyl-4,4,6,6-tetramethyl-1,3,5-cyclohexanetrione	HMDB

Chemical Formula

C₁₄H₂₀O₄

Average Molecular Mass

252.306 g/mol

Monoisotopic Mass

252.136 g/mol

CAS Registry Number

Not Available

IUPAC Name

6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

Traditional Name

6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

SMILES

CCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C14H20O4/c1-6-7-8(15)9-10(16)13(2,3)12(18)14(4,5)11(9)17/h9H,6-7H2,1-5H3

InChI Key

OGXHJIPDGPTYKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
1,3-diketone
1,3-dicarbonyl compound
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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	0.3 g/L	ALOGPS
logP	2.52	ALOGPS
logP	4.07	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.91 m³·mol⁻¹	ChemAxon
Polarizability	26.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9630000000-2468e7b6e7fbdcad634a	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	splash10-0udi-0090000000-f5b6a3b6d497ca532bb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2190000000-90c6c77d0e860ad12d1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9530000000-e28a10c5e40551b62faf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-2f889df0c35b7577e710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-3960000000-f84ea3ea9e552fe3c998	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07cr-8920000000-ba932fe03300a062738c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-b22c9bc7b92d94d3bdea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3590000000-de5caeeb2516c037f42a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9220000000-d816d1ca7370818c8f4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0290000000-dba55a50e8d7901040ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fz0-9860000000-37506d36bc8180cc11b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ml-9410000000-cf737c564c16383a8deb	Spectrum