ContaminantDB: BETA-IONOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:10:10 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006115

Identification

Common Name

BETA-IONOL

Class

Small Molecule

Description

beta-Ionol is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Ionol	Generator
Β-ionol	Generator
2-Hydroxy-beta-ionone	HMDB
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol	HMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol	HMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)-but-3-en-2-ol	HMDB

Chemical Formula

C₁₃H₂₂O

Average Molecular Mass

194.313 g/mol

Monoisotopic Mass

194.167 g/mol

CAS Registry Number

22029-76-1

IUPAC Name

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ol

Traditional Name

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ol

SMILES

CC(O)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+

InChI Key

CNOPDZWOYFOHGN-BQYQJAHWSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.33 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.04	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	16.95	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.82 m³·mol⁻¹	ChemAxon
Polarizability	23.98 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	splash10-004j-3900000000-c78b821a93a54f7619b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-9360000000-87cf8c1bf7a9c2ca6c06	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	splash10-004i-1900000000-91a59284aa56ab2608a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-4900000000-1574cf9c4f9a5e7a6150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9600000000-04e0fdfba1ed3d81b677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-ae81217cba931921a5c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-0900000000-4815e1c3ae8fcc183783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-4900000000-ecb60c0b5cb608441778	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f4ac9f2710ef63610b81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-e213ca0f2cbeac0495a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-5ae43c62fbd07779834e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c2225ffcf895f1f72885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-7900000000-088f27d4899b29bb96c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9500000000-abb2090b08635ccb5a39	Spectrum