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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 name
1-methoxy-4-methylbenzene
SMILES
CC1=CC=C(C=C1)OC
Inchi
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
Formula
C
8
H
1
0
O
PubChem ID
7731
Molweight
122.167
LogP
2.33
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
benzenoids
ethers
mVOC Specific Details
Boiling Point
Degree
Reference
175.5 DEG C AT 760 MM HG
Lide, 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
MS-MS Spectrum 114830
MS-MS Spectrum 114828
MS-MS Spectrum 58816
MS-MS Spectrum 58815
MS-MS Spectrum 114829
MS-MS Spectrum 58817
1D-NMR-Links
1D NMR Spectrum 4030
1D NMR Spectrum 3772
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Achromobacter Xylosoxidans AF411019
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Proteus Hauseri JN092591
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Wautersiella Falsenii AM238687
Nematicidal activity
cow dung
XU et al., 2015
Fungi
Tuber Brumale
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glathei LMG 14190
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 22485
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenoliruptrix LMG 22037
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Terricola LMG 20594
n/a
Blom et al., 2011
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Proteus Penneri YMF3·00016
na
na
Su et al., 2016
Bacteria
Proteus Vulgaris Sp.
na
na
Su et al., 2016
Bacteria
Providencia Rettgeri YMF3·00150
na
na
Su et al., 2016
Bacteria
Pseudochrobactrum Asaccharolyticum YMF3·00201
na
na
Su et al., 2016
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Achromobacter Xylosoxidans AF411019
LB liquid
SPME-GC/MS
Bacteria
Proteus Hauseri JN092591
LB liquid
SPME-GC/MS
Bacteria
Wautersiella Falsenii AM238687
LB liquid
SPME-GC/MS
Fungi
Tuber Brumale
microextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)
No
Bacteria
Bacillus Cereus B-569
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Fungorum LMG 16225
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glathei LMG 14190
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
MS and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 22485
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenoliruptrix LMG 22037
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Terricola LMG 20594
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Thailandensis LMG 20219
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli OP50
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Proteus Penneri YMF3·00016
LB medium
SPME-GC/MS
No
Bacteria
Proteus Vulgaris Sp.
LB medium
SPME-GC/MS
No
Bacteria
Providencia Rettgeri YMF3·00150
LB medium
SPME-GC/MS
No
Bacteria
Pseudochrobactrum Asaccharolyticum YMF3·00201
LB medium
SPME-GC/MS
No
Bacteria
Pseudomonas Chlororaphis
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Putida ISOf
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Entomophilia A1MO2
LB, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens MG1
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Ganoderma Lucidum
na
GC/MS
No