Results for:
PubChem ID: 31253

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

Mass-Spectra

Compound Details

Synonymous names
MYRCENE
123-35-3
beta-Myrcene
7-Methyl-3-methyleneocta-1,6-diene
7-Methyl-3-methylene-1,6-octadiene
1,6-Octadiene, 7-methyl-3-methylene-
.beta.-Myrcene
7-methyl-3-methylideneocta-1,6-diene
beta-geraniolene
Myrcene (natural)
FEMA No. 2762
2-Methyl-6-methylene-2,7-octadiene
b-Myrcene
3-Methylene-7-methyl-1,6-octadiene
.beta.-Geraniolene
CCRIS 3725
NSC 406264
HSDB 1258
beta -myrcene
EINECS 204-622-5
UNII-3M39CZS25B
NSC-406264
BRN 1719990
3M39CZS25B
DTXSID6025692
CHEBI:17221
AI3-00738
MFCD00008908
7-Methyl-3-methylene-octa-1,6-diene
DTXCID205692
Myrcene (stabilized with BHT)
EC 204-622-5
4-01-00-01108 (Beilstein Handbook Reference)
7-Methyl-3-methyleneoctadiene-(1,6)
beta-Myrcene 1000 microg/mL in Isopropanol
b-Geraniolene
beta -mircene
Myrcene, .beta.-
MYRCENE [FHFI]
MYRCENE [HSDB]
MYRCENE [INCI]
Myrcene, technical grade
?-MYRCENE
MYRCENE [FCC]
b-Myrcene (>90%)
beta-MYRCENE (IARC)
Myrcene analytical standard
?-Myrcene (>90%)
|A-Myrcene (>90%)
Myrcene, analytical standard
FEMA NUMBER 2762
1, 7-methyl-3-methylene-
.BETA.-MYRCENE [MI]
CHEMBL455491
.BETA.-MYRCENE [IARC]
FEMA 2762
Methyl-3-methylene-1,6-octadiene
Methyl-6-methylene-2,7-octadiene
Methylene-7-methyl-1,6-octadiene
Octadiene, 7-methyl-3-methylene-
HY-N0803
WLN: 1Y1&U3YU1&1U1
Tox21_300351
BBL036906
NSC406264
STL477735
AKOS015904015
3-Methylene-7-methyl-1, 6-octadiene
LMPR0102010005
7-methyl-3-methylidene-octa-1,6-diene
Mycrene 1000 microg/mL in Isopropanol
Myrcene 1000 microg/mL in Isopropanol
NCGC00091420-01
NCGC00091420-02
NCGC00254252-01
CAS-123-35-3
Myrcene, >=95%, stabilized, FCC, FG
VS-13772
M0235
NS00005804
7-Methyl-3-methylene-1,6-octadiene (myrcene)
C06074
E80785
EN300-187797
A805060
Myrcene, primary pharmaceutical reference standard
Q424577
Q-201417
7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H
29463-45-4
N6Q
Microorganism:

Yes

IUPAC name7-methyl-3-methylideneocta-1,6-diene
SMILESCC(=CCCC(=C)C=C)C
InchiInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
FormulaC10H16
PubChem ID31253
Molweight136.23
LogP4.3
Atoms10
Bonds4
H-bond Acceptor0
H-bond Donor0
Chemical Classificationterpenes
CHEBI-ID17221
Supernatural-IDSN0364992

mVOC Specific Details

Boiling Point
DegreeReference
167 °C peer reviewed
Volatilization
The Henry's Law constant for myrcene is estimated as 0.0916 atm-cu m/mole(SRC) derived from its vapor pressure, 2.09 mm Hg(1), and water solubility, 4.09 mg/L(2). This Henry's Law constant indicates that myrcene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.6 days(SRC). Myrcene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of myrcene from dry soil surfaces may exist based upon a vapor pressure of 2.09 mm Hg(1).
Literature: (1) Haynes, W.M. (ed.); CRC Handbook of Chemistry and Physics. 91th ed. Boca Raton, FL: CRC Press Inc., p. 6-112 (2010-2011) (2) Yalkowsky SH et al eds; Handbook of aqueous solubility data. Second edition. Boca Raton, FL: CRC Press p. 714 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of myrcene can be estimated to be 1074(SRC). According to a classification scheme(2), this estimated Koc value suggests that myrcene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.09 mm Hg at 25 deg CHaynes, W.M. (ed.) CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., 2010-2011, p. 6-112
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAmanita OvoideaFranceBreheret et al. 1997
EukaryotaCystoderma CarchariasFranceBreheret et al. 1997
EukaryotaMycena RoseaFranceBreheret et al. 1997
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
ProkaryotaStreptomyces Citreusn/aNASchulz and Dickschat 2007
EukaryotaTrichoderma Virensn/aNACrutcher et al. 2013
EukaryotaTrichoderma Atroviriden/aNACrutcher et al. 2013
EukaryotaTrichoderma Reesein/aNACrutcher et al. 2013
EukaryotaAspergillus Versicolorcompost Fischer et al. 1999
EukaryotaPaecilomyces Variotiicompost Fischer et al. 1999
EukaryotaPenicillium Clavigerumcompost Fischer et al. 1999
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
ProkaryotaLactobacillus PlantarumZhang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
EukaryotaCystoderma Carchariasforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Roseaforest soilsolvent extraction, headspace, GCMSno
ProkaryotaStaphylococcus AureusLB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaCollimonas PratensisHeadspace trapping/GC-MSno
ProkaryotaStreptomyces Citreusn/an/ano
EukaryotaTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
EukaryotaAspergillus Versicoloryest extract sucroseTenax/GC-MSno
EukaryotaPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
EukaryotaPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno