Results for:
PubChem ID: 7731

1-methoxy-4-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
para-Methoxytoluene
4-Methoxybenzylradical
4-methylmethoxybenzene
CHLICZRVGGXEOD-UHFFFAOYSA-N
para-Methylanisole
p-Methoxytoluene
p-Methylanisole
p-methylanisol
4-Methoxytoluene
MSO
4-methylanisol
4-Methylanisole
4-Methylanizole
Methyl p-methylphenyl ether
Methyl-para-cresol
para-Methyl anisol
para-methyl anisole
AC1Q2QTD
p-Anisyl
p-Methoxy toluene
p-methyl anisole
cresyl methyl ether, methylanisol
Methyl p-cresol
para-Cresyl methyl ether
4-Methylanisole, analytical standard
4-Methylphenol methyl ether
Methyl 4-methylphenyl ether
Methyl p-cresyl ether
p-Cresol methyl ether
p-Cresyl methyl ether
4-Methyl anisole
AC1L1PF9
Methyl p-tolyl ether
p-Tolyl methyl ether
10FAI0OR9W
ACMC-1BO1K
1-METHOXY-4-METHYLBENZENE
1-Methyl-4-methoxybenzene
4-Methyl-1-methoxybenzene
KSC483G0N
1091AA
NSC6254
SCHEMBL12464
UNII-10FAI0OR9W
M0149
Anisole, p-methyl-
CHEMBL154155
1-Methoxy-4-methyl-benzene
HSDB 5363
4-Methylanisole, 99%
AK109358
DTXSID9026710
FEMA Number 2681
Jsp000478
LS-2901
NSC 6254
NSC-6254
OR034327
OR146024
OR217889
OR227066
SBB060064
SCHEMBL2489775
STL268886
Toluene, 4-methoxy-
CHEBI:89728
DSSTox_CID_6710
ZINC1693359
AJ-30190
AN-24698
ANW-15148
CJ-28310
DSSTox_GSID_26710
KB-39910
SC-79405
SCHEMBL12015216
TRA0071269
WLN: 1OR D1
BDBM50008555
DSSTox_RID_78191
MFCD00008413
ZINC01693359
AI3-07621
KB-242805
RTR-033040
ST24038073
ST51046311
TR-033040
AKOS000121016
I01-5101
W-108799
FEMA No. 2681
FT-0618970
METHYL, (4-METHYLPHENOXY)-
Benzene, 1-methoxy-4-methyl-
Tox21_201081
104-93-8
F0001-0094
3494-45-9
MCULE-8571139509
NCGC00248917-01
NCGC00258634-01
CAS-104-93-8
EINECS 203-253-7
4-Methylanisole, >=99%, FCC, FG
EC 203-253-7
MolPort-001-783-105
1071687-44-9
InChI=1/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H
Microorganism:

Yes

IUPAC name1-methoxy-4-methylbenzene
SMILESCC1=CC=C(C=C1)OC
InchiInChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
FormulaC8H10O
PubChem ID7731
Molweight122.167
LogP2.33
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids ethers

mVOC Specific Details

Boiling Point
DegreeReference
175.5 DEG C AT 760 MM HGLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-54
Volatilization
The Henry's Law constant for 1-methoxy-4-methylbenzene is estimated as 4.7X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 1-methoxy-4-methylbenzene will volatilize from water surfaces(2,SRC). 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) is estimated as approximately 3.4 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4.4 days(2,SRC). 1-Methoxy-4-methylbenzene's vapor pressure, 1.1 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil may occur(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Solubility
INSOL IN WATER; SOL IN ETHER, ETHANOL, AND CHLOROFORM.
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-54
Literature: #1:3 IN 80% ALCOHOL, 1:7 IN 70% ALCOHOL
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 346
Soil Adsorption
The Koc of 1-methoxy-4-methylbenzene is estimated as approximately 670(SRC), using an experimental log Kow of 2.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 1-methoxy-4-methylbenzene has low mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
FungiTuber BrumaleFortywoodland of the Basilicata regionMauriello et al., 2004
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaProteus Penneri YMF3·00016nanaSu et al., 2016
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
FungiTuber Brumalemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
BacteriaBacillus Cereus B-569MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MS and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaProteus Penneri YMF3·00016LB mediumSPME-GC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas ChlororaphisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2LB, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiGanoderma LucidumnaGC/MSNo