Results for:
Species: Mycobacterium avium

Compound Details

Synonymous names
ANISOLE
Methoxybenzene
100-66-3
Methyl phenyl ether
Benzene, methoxy-
Anisol
Phenyl methyl ether
Phenoxymethane
Anizol
Phenol methyl ether
Ether, methyl phenyl
Benzene, methoxy
Methoxy-Benzene
HSDB 44
4-methoxybenzene
methylphenyl ether
FEMA No. 2097
FEMA Number 2097
NSC 7920
UNII-B3W693GAZH
EINECS 202-876-1
B3W693GAZH
CHEBI:16579
AI3-00042
Ether, methyl phenyl-
NSC-7920
DTXSID4041608
EC 202-876-1
MFCD00008354
ANISOLE (USP-RS)
ANISOLE [USP-RS]
UN2222
anisole-
4-methoxy benzene
Anethole,(S)
Methyl phenyl-Ether
Anisole, 8CI
Methoxy-Benzeneanisole
ANISOLE [FHFI]
ANISOLE [HSDB]
ANISOLE [FCC]
ANISOLE [MI]
Methoxy-benzene (anisol)
bmse010217
SCHEMBL1205
WLN: 1OR
Anisole, analytical standard
Anisole, anhydrous, 99.7%
SCHEMBL497674
FEMA NUMBER: 2097
CHEMBL278024
DTXCID2021608
SCHEMBL12015260
Anisole, ReagentPlus(R), 99%
DTXSID10938426
DTXSID80178670
NSC7920
CHEBI:192244
METHOXY-BENZENE (ANISOL)
Anisole, >=99%, FCC, FG
AMY38503
BDBM50386177
STL263485
AKOS000120161
CCG-266043
MCULE-2691526560
UN 2222
Anisole [UN2222] [Flammable liquid]
LS-13275
DB-003588
A0492
NS00003297
EN300-16114
C01403
M03556
Q312244
J-000194
Z53833865
F1908-0172
Anisole, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H
Anisole, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nameanisole
SMILESCOC1=CC=CC=C1
InchiInChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
FormulaC7H8O
PubChem ID7519
Molweight108.14
LogP2.1
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids ethers aromatic compounds
CHEBI-ID16579
Supernatural-IDSN0322472

mVOC Specific Details

Boiling Point
DegreeReference
155.5 °C peer reviewed
Volatilization
The Henry's Law constant for anisole estimated to be 4.35X10-3 atm-cu-m/mol(SRC) using a fragment constant estimation method(1). This value indicates that anisole will volatilize rapidly from water(2,SRC). Using this value for the Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing at 1 m/s with a wind speed of 3 m/s) is estimated as 3.2 hr(2,SRC). Similarly, the volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind volocity of 0.5 m/sec) is estimated as 4.2 days(2,SRC). Anisole's moderate vapor pressure, 3.5 mm Hg at 25 deg C(3), low adsorptivity to soil, and high 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, NY: McGraw-Hill Chapt 15, 16 (1982) (3) Ambrose D et al; J Chem Therm 8: 165-78 (1976) (4) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988)
Soil Adsorption
An experimental Koc of 35 has been reported for anisole(1). Using an estimation method based on molecular connectivity indices(2), the Koc for anisole is estimated to be 118(SRC). According to a suggested classification scheme(3), these Koc values respectively suggest that anisole would be very highly mobile and highly mobile in soil and would readily leach(SRC).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.472 kPa (3.54 mm Hg) @ 25 deg CAmbrose D et al; J Chem Therm 8: 165-78 (1976)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium Aviumclinical isolate,blood,AIDS patientMellors et al. 2017
ProkaryotaMycobacterium Bovisclinical isolate,abscess,bladder cancerMellors et al. 2017
ProkaryotaMycobacterium Xenopiclinical isolate,sputum,AIDS patientMellors et al. 2017
ProkaryotaMycobacterium Intracellulareclinical isolate,sputum,AIDS patientMellors et al. 2017
ProkaryotaBacillus SubtilisNAGao et al. 2018
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
EukaryotaAspergillus VersicolorNASunesson et al. 1995
ProkaryotaChondromyces Crocatusn/aNASchulz and Dickschat 2007
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Melanosporumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaAspergillus Versicolornadamp indoor environments, food productsSunesson et al. 1995
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaAspergillus Candiduscompost Fischer et al. 1999
EukaryotaAspergillus Versicolorcompost Fischer et al. 1999
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaLentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Avium7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Bovis7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Xenopi7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Intracellulare7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
ProkaryotaChondromyces Crocatusn/an/ano
EukaryotaAspergillus Versicolorno
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaAspergillus VersicolorDG18GC/MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaAspergillus Candidusyest extract sucroseTenax/GC-MSno
EukaryotaAspergillus Versicoloryest extract sucroseTenax/GC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno


1-methoxy-2-phenylbenzene

Mass-Spectra

Compound Details

Synonymous names
2-Methoxybiphenyl
86-26-0
2-Phenylanisole
o-Phenylanisole
1,1'-Biphenyl, 2-methoxy-
1-methoxy-2-phenylbenzene
Anisole, o-phenyl-
Methyl diphenyl ether
2-Methoxy-1,1'-biphenyl
Biphenyl-2-yl methyl ether
292625-97-9
NSC-2148
MFCD00008367
26445-85-2
o-Phenyl anisole
2-Methoxy-biphenylate
2-METHOXY BIPHENYL
1,1'-Biphenyl, methoxy-
NSC 2148
EINECS 201-659-9
BRN 2045749
2-phenylanisol
AI3-00236
o-Methoxybiphenyl
o-Methoxydiphenyl
2-methoxy-biphenyl
ortho-phenyl anisole
DZF2F4KRH4
WLN: 1OR BR
4-06-00-04580 (Beilstein Handbook Reference)
SCHEMBL294721
2-Hydroxybiphenyl methyl ether
2-Methoxy-1,1'-biphenyl #
CHEMBL3813993
DTXSID6052584
SCHEMBL12015268
NLWCWEGVNJVLAX-UHFFFAOYSA-
NSC2148
AKOS015960814
AC-12225
BS-17660
SY050148
CS-0150311
M1713
NS00013139
D84060
2-Methoxy-1,1 inverted exclamation mark -biphenyl
InChI=1/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
Microorganism:

Yes

IUPAC name1-methoxy-2-phenylbenzene
SMILESCOC1=CC=CC=C1C2=CC=CC=C2
InchiInChI=1S/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
FormulaC13H12O
PubChem ID6835
Molweight184.23
LogP3.2
Atoms14
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids ethers aromatic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium FortuitumNANASyhre and Chambers 2008
ProkaryotaMycobacterium TuberculosisNANASyhre and Chambers 2008
ProkaryotaMycobacterium ChelonaeNANASyhre and Chambers 2008
ProkaryotaMycobacterium AviumNANASyhre and Chambers 2008
ProkaryotaMycobacterium BovisNANASyhre and Chambers 2008
ProkaryotaMycobacterium AbscessusNANASyhre and Chambers 2008
ProkaryotaStigmatella Aurantiacan/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
ProkaryotaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Fortuitumsheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium Tuberculosissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium Chelonaesheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium Aviumsheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium Bovissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium Abscessussheep blood agarSPME/GC-MSno
ProkaryotaStigmatella AurantiacaLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno
ProkaryotaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno


Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names
METHYL PHENYLACETATE
101-41-7
Methyl 2-phenylacetate
Benzeneacetic acid, methyl ester
Methyl benzeneacetate
Methyl alpha-toluate
Methyl phenylethanoate
Methyl benzeneethanoate
Phenylacetic Acid Methyl Ester
Phenylacetic acid, methyl ester
Acetic acid, phenyl-, methyl ester
FEMA No. 2733
EINECS 202-940-9
UNII-D4PDC41X96
NSC 401667
D4PDC41X96
DTXSID1044352
AI3-01971
NSC-9405
NSC-401667
Phenyl-acetic acid methyl ester
DTXCID9024352
HSDB 8384
EC 202-940-9
Methyl .alpha.-toluate
WLN: 1OV1R
Methyl 2-phenyl acetate
Mephaneine
methyl a-toluate
methy phenylacetate
methyl benzylformate
Methyl-2-phenylacetate
SCHEMBL4675
CHEMBL3189123
2-Phenylacetic acid methyl ester
FEMA 2733
Methyl ester of Phenylacetic acid
NSC9405
CHEBI:167404
METHYL PHENYLACETATE [FCC]
METHYL PHENYLACETATE [FHFI]
alpha-phenylacetic acid methyl ester
Tox21_300792
BBL010506
MFCD00008453
NSC401667
STL146152
AKOS000119976
CS-W018528
MCULE-9593207528
Methyl phenylacetate, analytical standard
NCGC00248170-01
NCGC00254696-01
CAS-101-41-7
HY-76063
Methyl phenylacetate, >=98%, FCC, FG
PD157967
PHENYLACETIC ACID METHYL ESTER [MI]
NS00001353
P0125
D77850
Methyl phenylacetate, ReagentPlus(R), >=99%
Q390681
Methyl phenylacetate, Vetec(TM) reagent grade, 98%
Flavor and Extract Manufacturers' Association No. 2733
InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Microorganism:

Yes

IUPAC namemethyl 2-phenylacetate
SMILESCOC(=O)CC1=CC=CC=C1
InchiInChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
FormulaC9H10O2
PubChem ID7559
Molweight150.17
LogP1.8
Atoms11
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds
CHEBI-ID167404
Supernatural-IDSN0054025

mVOC Specific Details

Boiling Point
DegreeReference
215 °C peer reviewed
Volatilization
The Henry's Law constant for methyl phenylacetate is estimated as 1.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl phenylacetate is expected to volatilize from water surfaces(2). 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 2 days(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 28 days(SRC). Methyl phenylacetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl phenylacetate has a vapor pressure of 0.13 mm Hg(4) and exists as a liquid at environmental standard temperature and pressure; therefore, methyl phenylacetate may volatilize from dry soil(SRC).
Soil Adsorption
The Koc of methyl phenylacetate is estimated as 74(SRC), using a log Kow of 1.83(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl phenylacetate is expected to have high mobility in soil.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANASyhre and Chambers 2008
ProkaryotaMycobacterium BovisNANASyhre and Chambers 2008
ProkaryotaMycobacterium AviumNANASyhre and Chambers 2008
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
EukaryotaAntrodia CamphorataNAChiang et al. 2013
EukaryotaAntrodia CinnamomeaNAChen et al. 2007
EukaryotaGloeophyllum OdoratumNAKahlos et al. 1994
EukaryotaGloeophyllum OdoratumnaSachsenwald near HamburgRösecke et al. 2000
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
EukaryotaMetschnikowia HawaiiensisNANALjunggren et al. 2019
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium BovisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium AviumBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium Bovissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium AviumLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium BovisBacT/Alert® MPSPME/GC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
ProkaryotaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno
EukaryotaAntrodia Camphoratano
EukaryotaAntrodia Cinnamomeano
EukaryotaGloeophyllum Odoratumno
EukaryotaGloeophyllum OdoratumnaGC/MSno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
EukaryotaMetschnikowia Hawaiiensisliquid YPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


Methyl 2-methylhexanoate

Compound Details

Synonymous names
Methyl 2-methylhexanoate
2177-81-3
Methyl2-methylhexanoate
2-Methylhexanoic acid, methyl ester
Hexanoic acid, 2-methyl, methyl ester
methyl alpha-methylhexanoate
SCHEMBL2779851
DTXSID30334183
CHEBI:167364
AKOS006280246
F94564
Microorganism:

Yes

IUPAC namemethyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC
InchiInChI=1S/C8H16O2/c1-4-5-6-7(2)8(9)10-3/h7H,4-6H2,1-3H3
FormulaC8H16O2
PubChem ID519892
Molweight144.21
LogP2.6
Atoms10
Bonds5
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID167364

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium Aviumclinical isolate,blood,AIDS patientMellors et al. 2017
ProkaryotaMycobacterium Bovisclinical isolate,abscess,bladder cancerMellors et al. 2017
ProkaryotaMycobacterium Xenopiclinical isolate,sputum,AIDS patientMellors et al. 2017
ProkaryotaMycobacterium Intracellulareclinical isolate,sputum,AIDS patientMellors et al. 2017
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Avium7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Bovis7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Xenopi7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaMycobacterium Intracellulare7H9 broth, Tween 80, glycerolTenaxGC,Chromosorb,HS-SPME, GC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno