ContaminantDB: (-)-beta-Pinene

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:48 UTC

Update Date

2026-04-17 15:52:49 UTC

Accession Number

CHEM017650

Identification

Common Name

(-)-beta-Pinene

Class

Small Molecule

Description

The (1S,5S)-enantiomer of beta-pinene.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(-)-Nopinene	ChEBI
(-)-Pin-2(10)-ene	ChEBI
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	ChEBI
(1S,5S)-beta-Pinene	ChEBI
(1S,5S)-b-Pinene	Generator
(1S,5S)-Β-pinene	Generator
(-)-b-Pinene	Generator
(-)-Β-pinene	Generator
beta-Pinene	MeSH
Terbenthene	MeSH
Terebenthene	MeSH
(-)-(1S,5S)-beta-Pinene	HMDB
(-)-2(10)-Pinene	HMDB
(1S)-(-)-beta-Pinene	HMDB
(1S,5S)-2(10)-Pinene	HMDB
(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane	HMDB
(1S,5S)-Pin-2(10)-ene	HMDB
1S,5S-(-)-beta-Pinene	HMDB
L-b-Pinene	HMDB
laevo-b-Pinene	HMDB
2(10)-Pinene	PhytoBank
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	PhytoBank
(±)-2(10)-Pinene	PhytoBank
(±)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	PhytoBank
(±)-beta-Pinene	PhytoBank
(±)-β-Pinene	PhytoBank
Nopinen	PhytoBank
Nopinene	PhytoBank
(1S,5S)-(-)-2(10)-Pinene	PhytoBank
(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	PhytoBank
(-)-(1S)-beta-Pinene	PhytoBank
(-)-(1S)-β-Pinene	PhytoBank
(-)-(1S,5S)-β-Pinene	PhytoBank
(-)-beta-Pinene	PhytoBank
(1S)-(-)-β-Pinene	PhytoBank
(1S)-beta-Pinene	PhytoBank
(1S)-β-Pinene	PhytoBank
(S)-(-)-beta-Pinene	PhytoBank
(S)-(-)-β-Pinene	PhytoBank
(S)-beta-Pinene	PhytoBank
(S)-β-Pinene	PhytoBank
l-beta-Pinene	PhytoBank
l-β-Pinene	PhytoBank

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.234 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

18172-67-3

IUPAC Name

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Traditional Name

(-)-β-pinene

SMILES

CC1(C)[C@@H]2C[C@H]1C(=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/t8-,9-/m0/s1

InChI Key

WTARULDDTDQWMU-IUCAKERBSA-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

beta-pinene (CHEBI:28359 )
Bicyclic monoterpenoids (C06307 )
Cyclic monoterpenes (C06307 )
Bicyclic monoterpenoids (LMPR0102120013 )

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)	splash10-002f-9000000000-30fa40ae82c24567182c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9000000000-30fa40ae82c24567182c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1900000000-7a8b637e362b2868237d	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	splash10-000i-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a013b4ae27f975ab5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-7260f27ae84d64a57ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-32bfa268614bcd6c4f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-32bfa268614bcd6c4f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-0900000000-b224f82915803ce924fc	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