ContaminantDB: DEHYDRODIHYDROIONOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:23 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005306

Identification

Common Name

DEHYDRODIHYDROIONOL

Class

Small Molecule

Description

7,8-Dehydro-3,4-dihydro-beta-ionol is a flavouring ingredient used in artificial raspberry flavour

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,8-Dehydro-3,4-dihydro-b-ionol	Generator
7,8-Dehydro-3,4-dihydro-β-ionol	Generator
a,2,6,6-Tetramethyl-1,3-cyclohexadiene-1-propanol, 9ci	HMDB
alpha,2,6,6-Tetramethyl-1,3-cyclohexadiene-1-propanol	HMDB
Dehydrodihydroionol	HMDB
FEMA 3446	HMDB

Chemical Formula

C₁₃H₂₂O

Average Molecular Mass

194.313 g/mol

Monoisotopic Mass

194.167 g/mol

CAS Registry Number

57069-86-0

IUPAC Name

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

Traditional Name

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

SMILES

CC(O)CCC1=C(C)C=CCC1(C)C

InChI Identifier

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3

InChI Key

WPGXAVCJKGSOBD-UHFFFAOYSA-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

Megastigmane sesquiterpenoid
Sesquiterpenoid
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	0.39 g/L	ALOGPS
logP	4.29	ALOGPS
logP	2.89	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	17.72	ChemAxon
pKa (Strongest Basic)	-1.6	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	3	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	24.02 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	splash10-004i-6900000000-fcd19abbee9ae06be131	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uki-9750000000-75a710878c65b359d320	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	splash10-004i-1900000000-b61af84b3669e879f2a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-4900000000-9c547eee27d57f8787fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy0-9700000000-1413f3d2c8942cef4ff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-2c030a54d3fcb3e8d3ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-0900000000-af9acb3a2953d77455c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-3900000000-8eed5fcd80c5e194de99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00g1-1900000000-970bd133541d11424bb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-4900000000-9f938f24750297eb7cfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9500000000-9e717e2f0727bce7da8c	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	splash10-006x-0900000000-0eb4e5226c5116942047	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-af6419ab7b2e1e9f4989	Spectrum