ContaminantDB: 4(10)-Thujene

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:46:27 UTC

Update Date

2016-11-09 01:18:46 UTC

Accession Number

CHEM028885

Identification

Common Name

4(10)-Thujene

Class

Small Molecule

Description

A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isopropyl-4-methylenebicyclo[3.1.0]hexane	ChEBI
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane	ChEBI
Sabinen	ChEBI
4(10)-Thujene	ChEBI
Sabinene, (1R)-isomer	MeSH

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.234 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

3387-41-5

IUPAC Name

4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

Traditional Name

sabinene

SMILES

CC(C)C12CC1C(=C)CC2

InChI Identifier

InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3

InChI Key

NDVASEGYNIMXJL-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

Bicyclic monoterpenoid
Thujane monoterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

thujene (CHEBI:50027 )
Bicyclic monoterpenoids (C16777 )
Cyclic monoterpenes (C16777 )
a monoterpenoid (CPD-4893 )

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	0.064 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.86	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.65 m³·mol⁻¹	ChemAxon
Polarizability	17.25 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 - GC-EI-Q (Non-derivatized)	splash10-0006-9000000000-55351dc95e5f2bcbf61f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-43ee0b8daa63f9fb31f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0079-3900000000-4d780c785876091136c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kf-9100000000-7f309ac992161e31f610	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-3136e5a49973e2d4b9b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5900000000-ae57d4f53c8a796d6183	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7i-9100000000-638e2949ce61df63a67f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-360eebc69f988d8437b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-f19e62bab67672d01172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5900000000-3caad63de3717d5084eb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-f88c590d488604fbcba5	Spectrum