Showing Compound Myrcenol (FDB014951)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:34 UTC

Update date

2019-11-26 03:11:01 UTC

Primary ID

FDB014951

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Myrcenol

Description

Myrcenol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Myrcenol is a citrus, floral, and fresh tasting compound. Myrcenol has been detected, but not quantified in, grapes (Vitis) and sweet basils (Ocimum basilicum). This could make myrcenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Myrcenol.

CAS Number

543-39-5

Structure

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

Synonyms

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Synonym	Source
2-Methyl-6-methylene-7-octen-2-ol	HMDB
2-Methyl-6-methylene-7-octen-4-ol	HMDB
2-methyl-6-methylene-7-octen-4-ol	biospider
2-Methyl-6-methyleneoct-7-en-2-ol	MeSH
2-methyl-6-methyleneoct-7-en-2-ol	biospider
3-Methylene-7-methyl-1-octen-7-ol	MeSH
7-Hydroxy-7-methyl-3-methylene-1-octene	MeSH
7-hydroxy-7-methyl-3-methylene-1-octene	biospider
7-Methyl-3-methylene-1-octen-7-ol	MeSH
7-methyl-3-methylene-1-octen-7-ol	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	-1.2	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	5	ChemAxon
Refractivity	49.37 m³·mol⁻¹	ChemAxon
Polarizability	19.04 Å³	ChemAxon
Number of Rings	0	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

C10H18O

IUPAC name

2-methyl-6-methylideneoct-7-en-2-ol

InChI Identifier

InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3

InChI Key

DUNCVNHORHNONW-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(O)CCCC(=C)C=C

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

Classification

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:87529 )
monoterpenoid (CHEBI:87529 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp5 78°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Myrcenol, non-derivatized, GC-MS Spectrum	splash10-0536-9000000000-a3e3c12bf43c30f0cae0	Spectrum
GC-MS	Myrcenol, non-derivatized, GC-MS Spectrum	splash10-0536-9000000000-a3e3c12bf43c30f0cae0	Spectrum
Predicted GC-MS	Myrcenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9100000000-dfe03ca338f5f083a501	Spectrum
Predicted GC-MS	Myrcenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9610000000-35cf0ee0ae9619e9be88	Spectrum
Predicted GC-MS	Myrcenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-1914207e83918a5a3f0a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9800000000-4221ef722fabba1acc4c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-9100000000-123a1507bde1c53c8de7	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-03d251f828e8edcc1246	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-1900000000-d64d4f18b034567f74e8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9800000000-872f22fb0bc322dda389	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-79358793a3901fc9e9f0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-5900000000-932ae53c46bc9d8405c1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9100000000-d4cf20c7b96f66b18939	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9200000000-a48ee9e78799f646491e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pj-9000000000-d7da704130ac988aa567	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9000000000-78eae88b2185d77394c9	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10510

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10975

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36107

CRC / DFC (Dictionary of Food Compounds) ID

JXL62-U:JXL62-U

EAFUS ID

Not Available

Dr. Duke ID

MYRCENOL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1047641

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Grape	Expected but not quantified	Not Available	PHYTOHUB
Sweet basil	Expected but not quantified	Not Available	DUKE

Showing 1 to 2 of 2 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.