Showing Compound beta-Pinene (FDB015464)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:51 UTC

Update date

2019-11-26 03:11:37 UTC

Primary ID

FDB015464

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

beta-Pinene

Description

beta-Pinene, also known as 2(10)-pinene or nopinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. beta-Pinene is possibly neutral.

CAS Number

127-91-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9CI	db_source
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane	biospider
beta-Pinene	biospider
β-pinene	Generator

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H16

IUPAC name

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

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

Isomeric SMILES

CC1(C)C2CC1C(=C)CC2

Average Molecular Weight

136.238

Monoisotopic Molecular Weight

136.125200515

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Cell and elements:

Extracellular

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	-61.5 oC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	4.16	GRIFFIN,S ET AL. (1999)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-f5dc0e6b97bae063b0b2	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-f8107bfb161eca785a4e	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a27a5e806c4c8566e6a9	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-00kf-9200000000-8e99ddecfa1da77bc2c0	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-f8107bfb161eca785a4e	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a27a5e806c4c8566e6a9	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-00kf-9200000000-8e99ddecfa1da77bc2c0	Spectrum
GC-MS	beta-Pinene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-3d63e7c0ba8f343e5aa2	Spectrum
Predicted GC-MS	beta-Pinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-3900000000-7609f7468fcc152a6752	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-e26a5aa072ee3c657bb1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-9ce03af98198cbec9a56	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0900000000-83547c837f75972195a6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-ae6e9f2df0d7b06fe3be	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-5e150dd4370565464dad	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-0900000000-45b2edf143e15a1e5867	Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

50025

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36560

CRC / DFC (Dictionary of Food Compounds) ID

KCL29-J:KCL29-J

EAFUS ID

3043

Dr. Duke ID

BETA-PINENE

BIGG ID

Not Available

KNApSAcK ID

C00000816

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

127-91-3

GoodScent ID

rw1344431

SuperScent ID

Not Available

Wikipedia ID

Beta-pinene

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
allergenic	50904	A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.	DUKE
anti inflammatory	35472	A substance that reduces or suppresses inflammation.	DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
anti spasmodic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
candidicide			DUKE
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
herbicide	24527	A substance used to destroy plant pests.	DUKE
insectifuge	24852	Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.	DUKE
irritant			DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
spasmogenic			DUKE
transdermal			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pine	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
resin	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
turpentine	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
resinous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hay	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.