Showing Compound (±)-Myrtenol (FDB013759)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:53 UTC

Update date

2020-09-17 15:41:31 UTC

Primary ID

FDB013759

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(±)-Myrtenol

Description

2-Pinen-10-ol, also known as pin-2-ene-10-ol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, 2-pinen-10-ol is considered to be an isoprenoid lipid molecule. 2-Pinen-10-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

111957-74-5

Structure

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

Synonyms

Synonym	Source
Pin-2-ene-10-ol	MeSH
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol	MeSH
6,6-Dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-ene	MeSH
2-Pinen-10-ol	KEGG
Myrtenol	MeSH
(±)-Myrtenol	manual
(6,6-Dimethyl-bicyclo[3.1.1]hept-2-en-2-yl)-methanol	biospider
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol, 9CI	db_source
alpha-Pinene-10-ol	manual
bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-	biospider
FEMA 3439	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.67 g/L	ALOGPS
logP	2.71	ALOGPS
logP	1.52	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	17.1	ChemAxon
pKa (Strongest Basic)	-1.9	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	1	ChemAxon
Refractivity	46.5 m³·mol⁻¹	ChemAxon
Polarizability	18.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C10H16O

IUPAC name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol

InChI Identifier

InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

InChI Key

RXBQNMWIQKOSCS-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)C2CC1C(CO)=CC2

Average Molecular Weight

152.237

Monoisotopic Molecular Weight

152.120115135

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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

monoterpenoid (CHEBI:25460 )
Bicyclic monoterpenoids (C11938 )
Cyclic monoterpenes (C11938 )
Bicyclic monoterpenoids (LMPR0102120022 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 78.90%; H 10.59%; O 10.51%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 221.5 oC
Experimental Water Solubility	Not Available
Experimental logP	3.22	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

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-9200000000-7a93d65b58c2e5897441	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004l-9200000000-7a93d65b58c2e5897441	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fl0-4900000000-2a40c738c2cc38cfabe6	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9420000000-ca6d4e365a12ebd1b2f3	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0a4l-6900000000-45118a8a1453a34efaa0	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-000l-6900000000-2388ded10ed4fe162f17	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-000l-7900000000-f25d08f01343ba8199fc	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-052o-9700000000-74b0d6ac5ad420d295e0	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-002f-9400000000-27018c27781be829c0c5	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-002f-9100000000-cea337923c612cb45cdb	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-002f-9100000000-2f54eeadc35cefcad3e7	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-004l-9000000000-c11561c22c7218c5a392	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-004l-9000000000-1a7c71bdaa1376efa267	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-004l-9000000000-4f93863efc5df013bee2	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-004l-9000000000-74ea30a94427b7905ca7	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-004i-9000000000-a8e29b8db60192c5941b	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-004i-9000000000-7f717084770a8edad49f	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-004i-9000000000-69dc355d3b7795577c81	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-004i-9000000000-79aedb58000fc28b7f47	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-0ufu-9000000000-58bd3fd0a23ba1eea331	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-0900000000-e2cf784bd79284130053	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-1d60dfabe2c8efd01829	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000i-1900000000-30e6182e23ce5b6954a0	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0900000000-b19ea4150917a6bafd94	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-aec595a21a1484e269cb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-0900000000-a4ed5627231523db689b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-3c298e096851b5f5f3c6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0900000000-431fc5e7bd81c6899b0d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-13dd05855689717c2226	JSpectraViewer

External Links

ChemSpider ID

10137

ChEMBL ID

Not Available

KEGG Compound ID

C11938

Pubchem Compound ID

10582

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35100

CRC / DFC (Dictionary of Food Compounds) ID

JGW26-A:JGW26-A

EAFUS ID

2631

Dr. Duke ID

MYRTENOL

BIGG ID

Not Available

KNApSAcK ID

C00037531

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1008881

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Dfc: JGW26-A

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
anti malarial	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
anti plasmodial	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound (±)-Myrtenol (FDB013759)

Structure for FDB013759 ((±)-Myrtenol)