Myrcene (YMDB01753)

Identification

YMDB ID

YMDB01753

Name

Myrcene

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

beta-Myrcene, also known as myrcene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, beta-myrcene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on beta-Myrcene.

Structure

MOL SDF PDB SMILES InChI

Synonyms

1, 6-Octadiene, 7-methyl-3-methylene-
1,6-Octadiene, 7-methyl-3-methylene-
2-Methyl-6-methylene-2,7-octadiene
3-Methylene-7-methyl-1, 6-octadiene
3-Methylene-7-methyl-1,6-octadiene
7-Methyl-3-methylene-1,6-octadiene
7-methyl-3-methylene-1,6-octadiene (beta-myrcene)
7-methyl-3-methylene-1,6-octadiene (myrcene)
7-Methyl-3-methylene-octa-1,6-diene
7-methyl-3-methyleneocta-1,6-diene
7-Methyl-3-methyleneoctadiene-(1,6)
b-Geraniolene
b-Myrcene
beta-mircene
beta-Myrcene
Myrcene
Β-myrcene
2-Methyl-6-methylene-1,7-octadiene
7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)
7-Methyl-3-methylideneocta-1,6-diene
FEMA 2762
beta-Geraniolene
β-Geraniolene

CAS number

123-35-3

Weight

Average: 136.234
Monoisotopic: 136.125200512

InChI Key

UAHWPYUMFXYFJY-UHFFFAOYSA-N

InChI

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

IUPAC Name

7-methyl-3-methylideneocta-1,6-diene

Traditional IUPAC Name

α-myrcene

Chemical Formula

C₁₀H₁₆

SMILES

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

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Branched unsaturated hydrocarbon
Alkatriene
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monoterpene (CHEBI:17221 )
Acyclic monoterpenoids (C06074 )
Linear monoterpenes (C06074 )
Acyclic monoterpenoids (LMPR0102010005 )
a monoterpenoid (CPD-4888 )

Physical Properties

State

Liquid

Charge

Melting point

<-10 °C

Experimental Properties

Property	Value	Reference
Water Solubility	0.0056 mg/mL at 25 oC [CHEMICALS INSPECTION AND TESTING INSTITU (1992)]	PhysProp
LogP	4.17 [CHEMICALS INSPECTION AND TESTING INSTITU (]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.54	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.38 m³·mol⁻¹	ChemAxon
Polarizability	17.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Balsam	FDB017400
Balsamic	FDB017400
Must	FDB017400
Peppery	FDB017400
Plastic	FDB017400
Spice	FDB017400
Spicy	FDB017400
Terpene	FDB017400

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-94249d5850d02862868d	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-078927c5db5ba8691e12	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-94249d5850d02862868d	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-078927c5db5ba8691e12	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-0006-9000000000-4934a34348f1966a1b57	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-9100000000-3140926424077f6fe821	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3900000000-3c559009ab39d35fd493	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9600000000-a02add9ea09761212874	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-c2cf7f8831e68542008b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-6882dc5ecf3f017e6584	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-c44cd1555bbebb14f177	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9700000000-b1c0f8495736a8fba510	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-ff2818480f196b4f5802	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05q9-9000000000-62442276cecbb1e6975b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-9000000000-671d242601a78647a09d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-7b99763f2098a29c1bd6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-9815af0088c9d73412b6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-24167ae6962b4d56019f	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-0044238938af2a674670	JSpectraViewer \| MoNA
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	17221
HMDB ID	HMDB0038169
Pubchem Compound ID	10407
Kegg ID	C06074
ChemSpider ID	28993
FOODB ID	FDB017400
Wikipedia ID	Myrcene
BioCyc ID	Not Available

Structure for #<Compound:0xad56757c>