Results for:
PubChem ID: 31253

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

Mass-Spectra

Compound Details

Synonymous names
UAHWPYUMFXYFJY-UHFFFAOYSA-N
beta-geraniolene
MYRCENE
Myrcene, primary pharmaceutical reference standard
beta-Myrcene
b-Myrcene
Myrcene, analytical standard
AC1Q1NVC
Myrcene, technical grade
MYRCENE, TECH
AC1Q1J8N
AC1L1L8S
.beta.-Geraniolene
MYRCENE 90
Myrcene (natural)
.beta.-Myrcene
3M39CZS25B
M0235
Myrcene (stabilized with BHT)
V0542
RP20298
LS-678
CHEMBL455491
C06074
CCRIS 3725
UNII-3M39CZS25B
HSDB 1258
STL477735
Jsp001569
DTXSID6025692
LP070397
OR028249
NSC406264
AK116901
ZINC1530331
A805060
CHEBI:17221
DSSTox_CID_5692
CC-31053
AJ-26651
FCH1116940
AN-22914
DSSTox_GSID_25692
CJ-23958
DSSTox_RID_77883
MFCD00008908
C-34801
TR-003681
NSC-406264
NSC 406264
ST24029965
Myrcene, .beta.-
WLN: 1Y1&U3YU1&1U1
AI3-00738
Q-201417
AKOS015904015
BRN 1719990
FEMA No. 2762
FT-0629050
LMPR0102010005
I14-17984
7-?Methyl-?3-?methylene-?1,6-?octadiene
7-methyl-3-methylideneocta-1,6-diene
Tox21_300351
2-Methyl-6-methylene-2,7-octadiene
3-Methylene-7-methyl-1,6-octadiene
7-Methyl-3-methylene-1,6-octadiene
123-35-3
7-Methyl-3-methyleneocta-1,6-diene
NCGC00091420-01
NCGC00091420-02
NCGC00254252-01
2153-31-3
EINECS 204-622-5
1, 7-methyl-3-methylene-
CAS-123-35-3
7-methyl-3-methylidene-octa-1,6-diene
7-Methyl-3-methylene-octa-1,6-diene
Myrcene, >=95%, stabilized, FCC, FG
7-Methyl-3-methyleneoctadiene-(1,6)
MolPort-001-792-515
1,6-OCTADIENE; 7-METHYL-3-METHYLENE-
1,6-Octadiene, 7-methyl-3-methylene-
4-01-00-01108 (Beilstein Handbook Reference)
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H
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
Molweight136.238
LogP3.54
Atoms26
Bonds25
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Alkene

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiAmanita OvoideaFranceBreheret et al. 1997
FungiAspergillus Vesicolorcompost Fischer et al. 2042
FungiCystoderma CarchariasFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiPaecilomyces Variotiicompost Fischer et al. 2042
FungiPenicillium Clavigerumcompost Fischer et al. 2042
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaStreptomyces Citreusn/an/a
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiCystoderma Carchariasforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno