Showing Compound 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol (FDB008535)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:07 UTC

Update date

2015-07-20 22:23:16 UTC

Primary ID

FDB008535

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol

Description

3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol.

CAS Number

3407-42-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(5,5,6-Trimethyl-2-norbornyl)-cyclohexanol	HMDB
1-(5,5,6-Trimethyl-2-norbornyl)cyclohexanol, 8ci	HMDB
1-(5,5,6-Trimethyl-2-norbornyl)cyclohexanol, 8CI	db_source
3-(5,5,6-Trimethyl-2-norbornyl)cyclohexanol	HMDB
3-(5,5,6-trimethylbicyclo(2.2.1)Hept-2-yl)-cyclohexanol	HMDB
3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)-cyclohexanol	HMDB
3-(5,5,6-trimethylbicyclo(2.2.1)Hept-2-yl)cyclohexan-1-ol	HMDB
3-(5,5,6-Trimethylbicyclo(2.2.1)hept-2-yl)cyclohexan-1-ol	biospider
3-[5,5,6-trimethylbicyclo[2.2.1]Hept-2-yl]cyclohexan-1-ol	HMDB
3-[5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl]cyclohexan-1-ol	biospider

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.71	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.31	ChemAxon
pKa (Strongest Basic)	-1.4	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	1	ChemAxon
Refractivity	71.24 m³·mol⁻¹	ChemAxon
Polarizability	29.5 Å³	ChemAxon
Number of Rings	3	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

C16H28O

IUPAC name

3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

InChI Identifier

InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3

InChI Key

BWVZAZPLUTUBKD-UHFFFAOYSA-N

Isomeric SMILES

CC1C2CC(CC2C2CCCC(O)C2)C1(C)C

Average Molecular Weight

236.3929

Monoisotopic Molecular Weight

236.214015518

Classification

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Cyclohexanol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.01 122-127°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.29%; H 11.94%; O 6.77%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0axu-1930000000-1d2d9195820443690058	Spectrum
Predicted GC-MS	3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bc-3970000000-78ecd07df83f3b3ee3b3	Spectrum
Predicted GC-MS	3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol, 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	splash10-014r-0190000000-54a24717857d6d3b5030	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3970000000-6f20076b5d176b17ba2c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-6900000000-ddd30d755cb5b32fd7c2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-5652e55b2aa6d128df9a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-2cbaff19db9f2930ac96	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-4890000000-eef2e327012a079e8443	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3390000000-855d7e433c2554b1fc55	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5960000000-5cadc7fdcbb3594b44c2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9200000000-ad4203fbe0f11686adeb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-0090000000-3813c8a2d696ef83be05	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

93057

ChEMBL ID

CHEMBL3182308

KEGG Compound ID

Not Available

Pubchem Compound ID

103005

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31851

CRC / DFC (Dictionary of Food Compounds) ID

DNB32-H:DNB32-H

EAFUS ID

Not Available

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

rw1006491

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

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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