ContaminantDB: (R)-(E)-4,7-Megastigmadien-9-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:09 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029638

Identification

Common Name

(R)-(E)-4,7-Megastigmadien-9-one

Class

Small Molecule

Description

(R)-(E)-4,7-Megastigmadien-9-one is a constituent of many essential oils. (R)-(E)-4,7-Megastigmadien-9-one is a flavouring agent with woody-violet fragrance

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-(6R)-alpha-Ionone	HMDB
(+)-alpha-Ionone	HMDB
(R)-(+)-alpha-Ionone	HMDB
(R)-alpha-Ionone	HMDB
(R-(e))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one	HMDB
3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)-(+)- (8ci)	HMDB
4-[(1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-(3E)-3-buten-2-one	HMDB
Parmone	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Mass

192.297 g/mol

Monoisotopic Mass

192.151 g/mol

CAS Registry Number

24190-29-2

IUPAC Name

(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

Traditional Name

(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

SMILES

CC(=O)\C=C\[C@H]1C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1

InChI Key

UZFLPKAIBPNNCA-GUOLPTJISA-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

Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
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	0.05 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-4.9	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	62.09 m³·mol⁻¹	ChemAxon
Polarizability	23.08 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9600000000-f52514927b7c7e5bd79a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9600000000-93c21f85616fb52a6763	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0076-6900000000-0d604eb8b56437636516	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9600000000-f52514927b7c7e5bd79a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9600000000-93c21f85616fb52a6763	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0076-6900000000-0d604eb8b56437636516	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fia-4900000000-9e9a8dc88676517f4055	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	splash10-002f-0900000000-0d1ee7a07c25e0eb379a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004u-3900000000-122599cd5a3606da3858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9400000000-5525adff7c75947a3830	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-86ad4191ecec06d667eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-81ca79f706995e1f2313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aed-2900000000-e754146e5b21f942f91e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-14436e4d9ff8d032db54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-7cd7cf4235cb00fbc0b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kmj-3900000000-b5da866d6db21994e86c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0900000000-dca766c12d151f3d74b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-8900000000-26ead371c8e940e8859e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9600000000-ad142c26c199a3741a02	Spectrum