ContaminantDB: BETA-PINENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:38 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007208

Identification

Common Name

BETA-PINENE

Class

Small Molecule

Description

An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2(10)-Pinene	ChEBI
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	ChEBI
Nopinene	ChEBI
Pseudopinene	ChEBI
b-Pinene	Generator
Β-pinene	Generator
2,2,6-Trimethylbicyclo[3.1.1]hept-2-ene	HMDB
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane	HMDB
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9ci	HMDB
6,6-Dimethyl-2-methylenenorpinane	HMDB
6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane	HMDB
Pinene, beta	HMDB
Terbenthene	HMDB
Terebenthene	HMDB

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.238 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

127-91-3

IUPAC Name

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Traditional Name

β-PINENE

SMILES

CC1(C)C2CC1C(=C)CC2

InChI Identifier

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

InChI Key

WTARULDDTDQWMU-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
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

pinene (CHEBI:50025 )
Bicyclic monoterpenoids (C09882 )
Cyclic monoterpenes (C09882 )
pinene (CPD-8755 )

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	3.94	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	0	ChemAxon
Refractivity	43.65 m³·mol⁻¹	ChemAxon
Polarizability	17.14 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)	splash10-0006-9000000000-f8107bfb161eca785a4e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a27a5e806c4c8566e6a9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9200000000-8e99ddecfa1da77bc2c0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f8107bfb161eca785a4e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a27a5e806c4c8566e6a9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9200000000-8e99ddecfa1da77bc2c0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-0006-9000000000-3d63e7c0ba8f343e5aa2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-3900000000-7609f7468fcc152a6752	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-e26a5aa072ee3c657bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-9ce03af98198cbec9a56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0900000000-83547c837f75972195a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-ae6e9f2df0d7b06fe3be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-0900000000-45b2edf143e15a1e5867	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-f5dc0e6b97bae063b0b2	Spectrum