Showing Compound 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol (FDB015026)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2019-11-26 03:11:07 UTC

Primary ID

FDB015026

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol

Description

4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol.

CAS Number

3293-47-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
1-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-	biospider
7,8-dihydro-β-ionol	biospider
7,8-Dihydro-b-ionol	db_source
a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9CI	db_source
Dihydro- β-ionol	biospider
Dihydro-beta-ionol	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H24O

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

196.3291

Monoisotopic Molecular Weight

196.18271539

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fas-5900000000-fabe419ab558385d270b	Spectrum
Predicted GC-MS	4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uki-9560000000-7aa09705e4bb20569062	Spectrum
Predicted GC-MS	4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-2597ce99e272cbc150ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-d6904b3d805591b4a436	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0673-9700000000-69ad6cb4fc8d400a20c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-ff71df797386c8663f77	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0900000000-69c51fa80abb11f65c8a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-4900000000-069aae98916c2590810f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05bb-3900000000-2af1a7c112b8e31f8ec4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-5900000000-a6751ed948a09e250802	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9300000000-249a92cbe6970448fcb8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e1aa8d629d4398db9400	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdk-0900000000-d55c9fd1171b878abaa6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-b6174cc4127879282d74	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

503562

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

579336

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36172

CRC / DFC (Dictionary of Food Compounds) ID

JXY22-V:JXY22-V

EAFUS ID

918

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1037161

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.