ContaminantDB: FENCHYL ALCOHOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:00 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005739

Identification

Common Name

FENCHYL ALCOHOL

Class

Small Molecule

Description

Fenchol is found in fennel. Fenchol is a flavouring ingredient with a bitter, lime-like flavour [DFC] (Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,3-Trimethyl-2-norbornanol	MeSH
endo-Fenchol	MeSH
Fenchol, ((endo)-(+-))-isomer	MeSH
Fenchol, ((exo)-(+-))-isomer	MeSH
Fenchol, (1R-endo)-isomer	MeSH
Fenchol, (1S-endo)-isomer	MeSH
Fenchol, (1S-exo)-isomer	MeSH
Fenchol, (endo)-isomer	MeSH
Fenchol, (exo)-isomer	MeSH
Fenchyl alcohol	MeSH
1,3,3-trimethylbicyclo(2.2.1)Heptan-2-ol	HMDB
2-Fenchanol	HMDB
3,3-Dimethyl-8,9-dinorbornan-2-ol	HMDB
FEMA 2480	HMDB
Fenchylic alcohol	HMDB
Fenchol	MeSH

Chemical Formula

C₁₀H₁₈O

Average Molecular Mass

154.249 g/mol

Monoisotopic Mass

154.136 g/mol

CAS Registry Number

1632-73-1

IUPAC Name

1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

(+)-fenchol

SMILES

CC1(C)C2CCC(C)(C2)C1O

InChI Identifier

InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3

InChI Key

IAIHUHQCLTYTSF-UHFFFAOYSA-N

Chemical Taxonomy

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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Bicyclic monoterpenoids (C02344 )
Cyclic monoterpenes (C02344 )
a monoterpenol (CPD-685 )

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	0.87 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.15	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-0.52	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	0	ChemAxon
Refractivity	45.16 m³·mol⁻¹	ChemAxon
Polarizability	18.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-03610ff0a989a69cf478	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9100000000-2391ca66f3cd432bb0a2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-5ec7cae22ebff3662328	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-6704d50bcfa35df1f886	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9100000000-97c1aaad48d62ad0ab30	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-de1f34c5e46838e35a67	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-03610ff0a989a69cf478	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9100000000-2391ca66f3cd432bb0a2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-5ec7cae22ebff3662328	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-6704d50bcfa35df1f886	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9100000000-97c1aaad48d62ad0ab30	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-de1f34c5e46838e35a67	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-5297f0b29688722df06c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01x0-9520000000-7835ad73884f9d0dbde8	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	splash10-052r-0900000000-ed507d1b1719e12edbc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1900000000-0fe0191c4bde6f56fa8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05aa-9500000000-f103d6927c834ced2778	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d7f7c5b94ca90ef60000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-4ebc0294913d58ac18f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-2900000000-b92c9da7506b101aadc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-459bafe52d5b103e88a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-4094f7230adb483cf7e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-6900000000-aabed757c552780da472	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-9600000000-6fa6ff11a1ac49887bb3	Spectrum