ContaminantDB: DIHYDRO-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 02:01:03 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005354

Identification

Common Name

DIHYDRO-BETA-IONOL

Class

Small Molecule

Description

4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol is found in fruits. 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol is present in loganberry, Chinese quince oil, yellow passion fruit, Chinese scented green tea. 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol is a flavouring ingredient

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanol	HMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)butan-2-ol	HMDB
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-ol	HMDB
7,8-dihydro-b-Ionol	HMDB
7,8-dihydro-beta -Ionol	HMDB
a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9ci	HMDB
alpha,2,6,6-Tetramethyl-1-cyclohexene-1-propanol	HMDB
alpha,2,6,6-Tetramethylcyclohexene-1-propan-1-ol	HMDB
dihydro- beta -Ionol	HMDB
dihydro-beta-Ionol	HMDB
FEMA 3627	HMDB

Chemical Formula

C₁₃H₂₄O

Average Molecular Mass

196.329 g/mol

Monoisotopic Mass

196.183 g/mol

CAS Registry Number

3293-47-8

IUPAC Name

4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol

Traditional Name

4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol

SMILES

CC(O)CCC1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

InChI Key

VSYLEWGIVLSDIY-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	0.19 g/L	ALOGPS
logP	4.28	ALOGPS
logP	3.25	ChemAxon
logS	-3	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	61.86 m³·mol⁻¹	ChemAxon
Polarizability	24.75 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	splash10-0fas-5900000000-fabe419ab558385d270b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uki-9560000000-7aa09705e4bb20569062	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-1900000000-2597ce99e272cbc150ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-d6904b3d805591b4a436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0673-9700000000-69ad6cb4fc8d400a20c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-ff71df797386c8663f77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0900000000-69c51fa80abb11f65c8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-4900000000-069aae98916c2590810f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05bb-3900000000-2af1a7c112b8e31f8ec4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-5900000000-a6751ed948a09e250802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9300000000-249a92cbe6970448fcb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e1aa8d629d4398db9400	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdk-0900000000-d55c9fd1171b878abaa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-b6174cc4127879282d74	Spectrum