ContaminantDB: 4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)BUT-2-EN-4-ONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:39 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007733

Identification

Common Name

4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)BUT-2-EN-4-ONE

Class

Small Molecule

Description

A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	ChEBI
(e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	ChEBI
(e)-beta-Damascenone	ChEBI
beta-(e)-Damascenone	ChEBI
Damascenone	ChEBI
trans-beta-Damascenone	ChEBI
trans-Damascenone	ChEBI
(e)-b-Damascenone	Generator
(e)-Β-damascenone	Generator
b-(e)-Damascenone	Generator
Β-(e)-damascenone	Generator
trans-b-Damascenone	Generator
trans-Β-damascenone	Generator
b-Damascenone	Generator
Β-damascenone	Generator
1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	HMDB

Chemical Formula

C₁₃H₁₈O

Average Molecular Mass

190.286 g/mol

Monoisotopic Mass

190.136 g/mol

CAS Registry Number

23696-85-7

IUPAC Name

(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Traditional Name

damascenone

SMILES

C\C=C\C(=O)C1=C(C)C=CCC1(C)C

InChI Identifier

InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

InChI Key

POIARNZEYGURDG-FNORWQNLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

enone (CHEBI:67251 )
apo carotenoid monoterpenoid (CHEBI:67251 )
cyclic monoterpene ketone (CHEBI:67251 )
C40 isoprenoids (tetraterpenes) (LMPR01070304 )

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	0.19 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.68	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.2	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	63.02 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01dm-5900000000-4bcd624fdf9c5e42b887	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0006-1900000000-8da6e151fea92abe412a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kg-6900000000-2069d91b82e6511da0ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-6695f41d1b443f4da598	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3f94da9b260ed91041b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-7afc8b9366085d67da73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007n-4900000000-d38de494cceadf7b6a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-797743ba698bddb677b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-d9210597b39735810ebf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-2900000000-4ac82453126eb07d119f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-022c-0900000000-3c6a17c1864038197fc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-2900000000-7fc87120284ef620e86a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac0-7900000000-3e0424c46a79abc4667d	Spectrum