ContaminantDB: VERBENOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:39 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007824

Identification

Common Name

VERBENOL

Class

Small Molecule

Description

Verbenol is found in hyssop. Verbenol is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Verbenol	HMDB
(e)-Verbenol	HMDB
(S)-cis-Verbenol	HMDB
2-Pinen-4-ol (8ci)	HMDB
4,6,6-Trimethyl-bicyclo(3.1.1)hept-3-en-2-ol	HMDB
4,6,6-Trimethyl-bicyclo[3,1,1]hept-3-en-2-ol	HMDB
4,6,6-Trimethyl-bicyclo[3.1.1]hept-3-en-2-ol	HMDB
4,6,6-trimethylbicyclo(3.1.1)Hept-3-en-2-ol	HMDB
4,6,6-trimethylbicyclo[3.1.1]Hept-3-en-2-ol	HMDB
4,6,6-trimethylbicyclo[3.1.1]Hept-3-en-2-ol, 9ci	HMDB
4-Hydroxy-2,6,6-trimethylbicyclo(3.1.1)hept-2-ene	HMDB
Berbenol	HMDB
bicyclo(3.1.1)Hept-3-en-2-ol, 4,6,6-trimethyl- (9ci)	HMDB
D-Verbenol	HMDB
FEMA 3594	HMDB
PINEN-4-O1	HMDB
Pinen-4-ol	HMDB
trans-Verbenol	HMDB
Verbenol, (1S-(1alpha,2beta,5alpha))-isomer	MeSH, HMDB
Verbenol, (1alpha,2alpha,5alpha)-isomer	MeSH, HMDB
Verbenol, (1R-(1alpha,2beta,5alpha))-isomer	MeSH, HMDB
Verbenol, (1S-(1alpha,2alpha,5alpha))-isomer	MeSH, HMDB
Verbenol, (1R-(1alpha,2alpha,5alpha))-isomer	MeSH, HMDB
Verbenol, (1alpha,2beta,5alpha)-isomer	MeSH, HMDB
Verbenol	MeSH

Chemical Formula

C₁₀H₁₆O

Average Molecular Mass

152.237 g/mol

Monoisotopic Mass

152.120 g/mol

CAS Registry Number

473-67-6

IUPAC Name

4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Traditional Name

verbenol

SMILES

CC1=CC(O)C2CC1C2(C)C

InChI Identifier

InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3

InChI Key

WONIGEXYPVIKFS-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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

an insect hormone (CPD-8833 )
a monoterpenol (CPD-8833 )

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	3.51 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.65	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-1.2	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	46.16 m³·mol⁻¹	ChemAxon
Polarizability	18.1 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7c-6900000000-725a3ffa9a2c27657f75	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05ic-9220000000-b90f976faa3abdbac445	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	splash10-0f79-0900000000-6ff630040559510e3f1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0900000000-d77ee423e0f6f183d1df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-0900000000-bffee4e8536c2e4722c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-1384a080edbf08e60385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-66f689eb5b9ce53ca27c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-0900000000-f5d698ddd2cc8c2502fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-c8f08741da2f9e0cc3d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ed74c9ab4d3b693dc4fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0900000000-4ea2325ddaf644f1dd2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0900000000-688f35897c40c564f2a9	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum