Results for:
chemical Classification: alkylbenzenes

Compound Details

Synonymous names
toluene
methylbenzene
108-88-3
toluol
Phenylmethane
methacide
methylbenzol
Benzene, methyl-
antisal 1a
Toluen
tolu-sol
Methane, phenyl-
Tolueen
Toluolo
phenyl methane
1-Methylbenzene
monomethyl benzene
RCRA waste number U220
Tolueno
methyl-Benzene
Caswell No. 859
p-toluene
NCI-C07272
CP 25
CCRIS 2366
HSDB 131
NSC 406333
UN 1294
4-methylbenzene
Benzene, methyl
EINECS 203-625-9
UNII-3FPU23BG52
EPA Pesticide Chemical Code 080601
NSC-406333
3FPU23BG52
DTXSID7021360
CHEBI:17578
AI3-02261
TOLUENE (RING-D5)
CHEMBL9113
DTXCID501360
EC 203-625-9
Toluene, anhydrous
MFCD00008512
NCGC00090939-02
TOLUENE (IARC)
TOLUENE [IARC]
TOLUENE (MART.)
TOLUENE [MART.]
TOLUENE (USP-RS)
TOLUENE [USP-RS]
Tolueen [Dutch]
Toluen [Czech]
Toluene, analytical standard
Tolueno [Spanish]
Toluolo [Italian]
methyl benzene
para-toluene
Methyl benzol
Toluene, ACS reagent, >=99.5%
Toluene 1000 microg/mL in Methanol
CAS-108-88-3
RAMIPRIL IMPURITY G (EP IMPURITY)
RAMIPRIL IMPURITY G [EP IMPURITY]
PHME
UN1294
RCRA waste no. U220
methylbenzenes
Dracyl
phenyl-methane
toluene solvent
2-methylbenzene
toluene-
Methylbenzene; Toluene; Ramipril Imp. G (EP); Ramipril Impurity G
MePh
2-methyl benzene
4-methyl-benzene
Toluene ACS Grade
Toluene HPLC grade
Methylbenzene, 9CI
Toluene (Technical)
Toluene, for HPLC
PhCH3
Toluene, ACS reagent
Toluene, HPLC Grade
4i7k
TOLUENE [HSDB]
TOLUENE [INCI]
Toluene, 99.5%
TOLUENE [MI]
CP 25 (SOLVENT)
Toluene, Environmental Grade
Toluene, Semiconductor Grade
Toluene, LR, >=99%
C6H5CH3
TOLUENE [GREEN BOOK]
WLN: 1R
BIDD:ER0288
Toluene, anhydrous, 99.8%
Toluene, ASTM, 99.5%
Toluene, p.a., 99.5%
GTPL5481
Toluene, AR, >=99.5%
Toluene, for HPLC, 99.9%
Toluene, LR, rectified, 99%
CHEBI:38975
DTXSID00184990
DTXSID50175878
Toluene, HPLC grade, 99.8%
Toluene, Spectrophotometric Grade
Toluene 10 microg/mL in Methanol
Toluene, LR, sulfur free, 99%
Toluene, AR, rectified, 99.5%
Toluene, technical grade, 95.0%
BCP16202
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, histology grade, practical
Toluene, PRA grade, >=99.8%
Toluene 100 microg/mL in Methanol
Tox21_111042
Tox21_201224
BDBM50008558
NSC406333
Toluene, purification grade, 99.8%
AKOS015840411
DB11558
MCULE-4817136027
Toluene, anhydrous, (water < 50ppm)
Toluene, puriss., >=99.5% (GC)
Toluene, SAJ first grade, >=99.0%
NCGC00090939-01
NCGC00090939-03
NCGC00258776-01
Toluene [UN1294] [Flammable liquid]
Toluene, JIS special grade, >=99.5%
Toluene, Laboratory Reagent, >=99.3%
Toluene, for HPLC, >=99.7% (GC)
Toluene, UV HPLC spectroscopic, 99.5%
Toluene, anhydrous, ZerO2(TM), 99.8%
DB-309420
NS00008096
T0260
Toluene, suitable for determination of dioxins
C01455
Q15779
Toluene, suitable for scintillation, >=99.7%
Toluene liquid density, NIST(R) SRM(R) 211d
A801937
SR-01000944565
Toluene, ACS spectrophotometric grade, >=99.5%
SR-01000944565-1
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
D5191 Vapor Pressure - 7.1kPa (1.03 psi), 10 x 10 mL
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
Toluene, Pharmaceutical Secondary Standard; Certified Reference Material
Residual Solvent - Toluene, Pharmaceutical Secondary Standard; Certified Reference Material
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
25013-04-1
Microorganism:

Yes

IUPAC nametoluene
SMILESCC1=CC=CC=C1
InchiInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FormulaC7H8
PubChem ID1140
Molweight92.14
LogP2.7
Atoms7
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes aromatic compounds benzenoids
CHEBI-ID17578
Supernatural-IDSN0462728

mVOC Specific Details

Boiling Point
DegreeReference
110.6 °C peer reviewed
Volatilization
The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene 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)(2) is estimated as 2.9 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)(2) is estimated as 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)
Soil Adsorption
The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature: (1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature: IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)
Vapor Pressure
PressureReference
28.4 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas AeruginosaNANANA
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaPseudomonas Pseudoalcaligenespromotes the growth of Zea mays L. and confer the resistance to drought stress in this maizeApplied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University IslamabadYasmin et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaAntrodia CinnamomeananaLu et al. 2014
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
Kluyveromyces MarxianusJi et al. 2024
Mycobacterium UlceransChudy et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas Aeruginosatrypticase soy agarTD/GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaPseudomonas PseudoalcaligenesLB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaAchromobacter 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
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
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Mycobacterium UlceransNAGCMS–GP2010no


1,2-xylene

Mass-Spectra

Compound Details

Synonymous names
O-XYLENE
1,2-Dimethylbenzene
1,2-Xylene
95-47-6
Ortho-Xylene
Xylene
o-Xylol
o-Methyltoluene
2-Xylene
o-Dimethylbenzene
Benzene, 1,2-dimethyl-
3,4-Xylene
1,2-Dimethylbenzol
o-Xylenes
Xylene, o-
Dimethylbenzene
Benzene, o-dimethyl-
2-Methyltoluene
orthoxylene
NSC 60920
Benzene, dimethyl-
DTXSID3021807
CHEBI:28063
NSC-60920
o-Xylene-dimethyl-13C2
P-XYLENE-A,A,A-D3
1,2-XYLOL
BENZENE,1,2-DIMETHYL
CHEMBL45005
DTXCID501807
Z2474E14QP
MFCD00008519
68411-84-7
CCRIS 905
HSDB 134
EINECS 202-422-2
UNII-Z2474E14QP
dimethyl benzene
dimethyl-benzene
AI3-08197
Xylenes ACS
Xylene, o-isomer
1,2-dimethyl-benzene
o-Xylene, HPLC Grade
O-XYLENE [MI]
2-XYLENE [HSDB]
bmse000526
EC 202-422-2
o-Xylene, anhydrous, 97%
o-Xylene, analytical standard
o-Xylene, for HPLC, 98%
WLN: 1R B1
o-Xylene, for synthesis, 98%
DTXSID10178042
188l
o-Xylene, Spectrophotometric Grade
NSC60920
o-Xylene 10 microg/mL in Methanol
Tox21_200658
BDBM50008560
STL264206
o-Xylene 100 microg/mL in Methanol
AKOS000269058
o-Xylene, reagent grade, >=98.0%
MCULE-2208963094
CAS-95-47-6
NCGC00091662-01
NCGC00091662-02
NCGC00091662-03
NCGC00258212-01
o-Xylene, spectrophotometric grade, 98%
BS-20678
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, SAJ special grade, >=98.5%
DB-257286
NS00007915
S0650
X0012
EN300-25617
o-Xylene, puriss. p.a., >=99.0% (GC)
C07212
Q2988108
F1908-0112
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H
o-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
Xy
Microorganism:

Yes

IUPAC name1,2-xylene
SMILESCC1=CC=CC=C1C
InchiInChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
FormulaC8H10
PubChem ID7237
Molweight106.16
LogP3.1
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID28063
Supernatural-IDSN0055303

mVOC Specific Details

Boiling Point
DegreeReference
144.5 °C peer reviewed
Volatilization
The Henry's Law constant for 2-xylene has been measured as 5.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 2-xylene is expected to volatilize rapidly 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)(2) is estimated as 3.2 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)(2) is estimated as 4.1 days(SRC). 2-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.65 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 18: 1111-230 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
Soil Adsorption
Koc values measured for 2-xylene in various soils (% organic matter) were 24 in Wendover silty clay (16.2%), 26 in Vaudreil sand loam (10.0%), 68 in St. Thomas sand (3.1%), and 138 in Grimsby silt loam (1.0%)(1). Batch adsorption tests, using three solid sandy aquifer materials gave a Koc of 129(2). The Koc for 2-xylene in surface sediments collected from the central Tamar estuary in the UK was 25.4(3). The Koc values for 2-xylene in two river sediments (% organic matter 6.5-16.9 wt%) was 209 and 251, respectively(4). According to a classification scheme(5), these measured Koc values suggests that 2-xylene is expected to have very high to moderate mobility in soil. Using OECD Guideline 121 (estimating Koc via HPLC), the Koc of 2-xylene was estimated to be 537(6). Concentration enhancement has been observed for 2-xylene in a dune-infiltration project on the Rhine River(7); however, no 2-xylene reached groundwater under a rapid infiltration site(8). The log Koc for 2-xylene in coal sediment (% organic matter 52 wt%) was 2.40(4).
Literature: (1) Nathwani JS, Phillip CR; Chemosphere 6: 157-62 (1977) (2) Abdul AS, Gibson TL, Rai DN; S Haz Waste Haz Mat 4: 211-22 (1987) (3) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (4) Kopinke FD et al; Environ Sci Technol 29: 941-50 (1995) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) ECHA; Search for Chemicals. o-Xylene (CAS 95-47-6) Registered Substances Dossier. European Chemical Agency. Available from, as of June 20, 2015: http://echa.europa.eu/ (7) Piet GJ et al; Quality of groundwater. Van Dwjvenbooden W et al, eds; Studies in Environ Sci 17: 557-64 (1981) (8) Tomson MB et al; Water Res 15: 1109-16 (1981)
Vapor Pressure
PressureReference
6.65 mm Hg at 25 deg C /extrapolated/Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaMycobacterium TuberculosisNANAMellors et al. 2018
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
Fusarium GraminearumBallot et al. 2023
MicrobacteriumBallot et al. 2023
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaMycobacterium Tuberculosis7H9TD/GCxGC-MSno
ProkaryotaStaphylococcus EpidermidisBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Enterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno


1,2,4-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
1,2,4-TRIMETHYLBENZENE
95-63-6
Pseudocumene
Pseudocumol
Psi-cumene
as-Trimethylbenzene
1,3,4-Trimethylbenzene
Benzene, 1,2,4-trimethyl-
Uns-trimethylbenzene
1,2,5-Trimethylbenzene
Asymmetrical trimethylbenzene
.psi.-Cumene
pseudo-cumene
1,2,4-trimethyl-benzene
1,2,4-Trimethyl benzene
Benzene, 1,2,5-trimethyl-
NSC 65600
DTXSID6021402
CHEBI:34039
NSC-65600
34X0W8052F
DTXCID701402
CAS-95-63-6
1,2,4-Trimethylbenzene, analytical standard
HSDB 5293
EINECS 202-436-9
pseudo cumene
AI3-03976
CCRIS 8146
UNII-34X0W8052F
1,4-Trimethylbenzene
PSUEDO-CUMENE
laquo Psiraquo -Cumene
METHYL-P-XYLENE
Benzene,2,4-trimethyl-
PSEUDOCUMENE [MI]
1,2,5-trimethyl-benzene
1,2, 4-Trimethylbenzene
EC 202-436-9
BIDD:ER0682
TRIMETHYLBENZENE [INCI]
1.2.4-TRIMETHYLBENZENE
CHEMBL1797280
WLN: 1R B1 D1
1,2,4-Trimethylbenzene, 98%
21 - VOCs (Perkin Elmer tubes)
NSC65600
TRIMETHYLBENZENE, 1,2,4-
Tox21_200518
Tox21_300049
MFCD00008527
STL268868
06C - Benzene, Toluene and Xylenes
AKOS000120059
1,2,4-Trimethylbenzene (pseudocumene)
MCULE-5935311187
1,2,4-TRIMETHYLBENZENE [HSDB]
NCGC00247891-01
NCGC00247891-02
NCGC00254118-01
NCGC00258072-01
PS-11947
1,2,4-Trimethylbenzene (ACD/Name 4.0)
NS00006467
S0662
T0469
EN300-20076
A937622
Q376994
1,2,4-Trimethylbenzene 100 microg/mL in Methanol
F0001-2275
Z104476700
1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R)
InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H
XBZ
Microorganism:

Yes

IUPAC name1,2,4-trimethylbenzene
SMILESCC1=CC(=C(C=C1)C)C
InchiInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
FormulaC9H12
PubChem ID7247
Molweight120.19
LogP3
Atoms9
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID34039
Supernatural-IDSN0117064

mVOC Specific Details

Boiling Point
DegreeReference
168.89 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2,4-trimethylbenzene was measured as 6.16X10-3 atm-cu m/mol(1). This value indicates that 1,2,4-trimethylbenzene will volatilize from moist soil and water surfaces(2). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is approximately 3 hours(SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is approximately 4 days(SRC). Volatilization of 1,2,4-trimethylbenzene from dry soil surfaces is expected(SRC) based upon its vapor pressure of 2.1 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #Complete removal of 1,2,4-trimethylbenzene (at 0.068 ug/mL soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,2,4-trimethylbenzene at 0.057 ug/mL soil extract also showed complete removal of this compound within 5 days, probably through evaporation(1). Jet fuel added to water (and then stirred) had an average volatilization ratio (volatilization rate constant of the compound/oxygen reaeration rate constant) of 0.59 for JP-4 fuel and a ratio of 0.45 for JP-8 fuel for the 1,2,4-trimethylbenzene component, indicating high volatility of this compound from water(2).
Literature: (1) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993) (2) Smith JH, Harper JC; pp. 336-53 in Proceed 12th Conf on Environ Toxicol 3, 4, and 5. Nov. 1981. Airforce Aerospace Medical Research Lab. Ohio (1982)
Soil Adsorption
A Koc value of 537 was measured for 1,2,4-trimethylbenzene in a German soil (80.5% sand 12.3% silt, 7.2% clay, 2.48% organic carbon). According to a suggested classification scheme(2), this Koc value suggests that 1,2,4-trimethylbenzene will have low mobility in soil(SRC).
Literature: (1) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
2.10 mm Hg at 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Pumilusantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaNovosphingobium Lindaniclasticumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Amyloliquefaciensantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaPropionibacterium Acidifaciens as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaBacillus PumilusNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaPropionibacterium AcidifaciensBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


1,2,4,5-tetramethylbenzene

Compound Details

Synonymous names
1,2,4,5-TETRAMETHYLBENZENE
Durene
95-93-2
Durol
Benzene, 1,2,4,5-tetramethyl-
p-Xylene, 2,5-dimethyl-
1,2,4,5-tetramethyl-benzene
DTXSID1029124
CHEBI:38978
181426CFYB
NSC-6770
DTXCID309124
CAS-95-93-2
NSC 6770
EINECS 202-465-7
Duren
UNII-181426CFYB
AI3-25182
CCRIS 8660
1,2,4,5-Tetramethylbenzene; p-Xylene, 2,5-dimethyl- (7CI); 1,2,4,5-Tetramethylbenzene; Durene; Durol; NSC 6770
2,5-dimethyl-p-xylene
DURENE [MI]
NCIMech_000514
BIDD:ER0685
1,2,4,5-tetramethyl benzene
(2,4,5-trimethylphenyl)methyl
CHEMBL1797134
NSC6770
WLN: 1R B1 D1 E1
DTXSID901307890
Tox21_201920
Tox21_303511
1,2,4,5-TETRAMETHLYBENZENE
MFCD00008528
STL268879
1,2,4,5-Tetramethylbenzene, 98%
AKOS000119934
MCULE-6922205692
NCGC00249135-01
NCGC00257264-01
NCGC00259469-01
LS-13806
DB-038211
NS00078869
T0140
T0714
1,2,4,5-TETRAMETHYLBENZENE (DURENE)
EN300-19396
Q907919
W-100151
1,2,4,5-Tetramethylbenzene 10 microg/mL in Cyclohexane
F0001-2285
Z104473710
1,2,4,5-Tetramethylbenzene, Standard for quantitative NMR, TraceCERT(R)
InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H
15220-27-6
Microorganism:

Yes

IUPAC name1,2,4,5-tetramethylbenzene
SMILESCC1=CC(=C(C=C1C)C)C
InchiInChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
FormulaC10H14
PubChem ID7269
Molweight134.22
LogP4
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID38978
Supernatural-IDSN0352690

mVOC Specific Details

Boiling Point
DegreeReference
196.77777777777777 median, REST, convertet to C
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilissoilChen et al. 2008
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLuria-Bertani (LB)activated charcoral trapno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno


Cumene

Compound Details

Synonymous names
CUMENE
Isopropylbenzene
98-82-8
2-Phenylpropane
(1-Methylethyl)benzene
Cumol
Benzene, (1-methylethyl)-
Isopropylbenzol
Cumeen
Isopropilbenzene
Isopropylbenzeen
2-Fenilpropano
2-Fenyl-propaan
Isopropyl-benzol
Benzene, isopropyl
Propane, 2-phenyl
(propan-2-yl)benzene
Propan-2-ylbenzene
RCRA waste number U055
i-propylbenzene
(Methylethyl)benzene
NSC 8776
Isopropylbenzen
HSDB 172
ISOPROPYL BENZENE
isopropyl-benzene
EINECS 202-704-5
UNII-8Q54S3XE7K
Benzene, isopropyl-
8Q54S3XE7K
CCRIS 9455
Propane, 2-phenyl-
DTXSID1021827
CHEBI:34656
AI3-04630
NSC-8776
MFCD00008881
68333-89-1
DTXCID101827
EC 202-704-5
101316-43-2
CUMENE (IARC)
CUMENE [IARC]
CUMENE (USP-RS)
CUMENE [USP-RS]
Cumeen [Dutch]
Phenol bottoms
Isopropylbenzeen [Dutch]
Benzene-1,2,3,4,5-d5,6-[1-(methyl-d3)ethyl-1,2,2,2-d4]-
2-Fenilpropano [Italian]
2-Fenyl-propaan [Dutch]
Isopropyl-benzol [German]
Isopropilbenzene [Italian]
2-Phenyl propane
4-isopropylbenzene
Benzene, 1-methylethyl-
UN1918
RCRA waste no. U055
cumen
(1-methylethyl)benzene (cumene)
2-phenyl-propane
I-Propyl-Benzene
Benzene, i-propyl-
68411-37-0
Propane-2-yl-benzene
1-Methylethyl-Benzene
Benzene,isopropyl cumol
Cumene, 98%
Isopropyl-benzol(german)
(1-methylethyl)-benzene
CUMENE [HSDB]
CUMENE [MI]
Iso-propylbenzene (cumene)
1-Methylethylbenzene, 9CI
Cumene, analytical standard
Isopropylbenzene [UN1918] [Flammable liquid]
CUMENE (CUMENE HYDROPEROXIDE (80-15-9))
MLS002454396
BIDD:ER0700
CHEMBL1398949
ISOPROPYLBENZENE (CUMENE)
BENZENE,ISOPROPYL CUMOL
DTXSID80168470
NSC8776
WLN: 1Y1 & R
HMS3039J15
Tox21_202503
STL282733
AKOS000269066
MCULE-3652295432
UN 1918
CAS-98-82-8
NCGC00091155-01
NCGC00260052-01
68936-98-1
SMR001372007
Cumene, PESTANAL(R), analytical standard
Isopropylbenzene 10 microg/mL in Methanol
DB-370622
Isopropylbenzene 100 microg/mL in Methanol
NS00005736
S0652
EN300-19973
Isopropylbenzene [UN1918] [Flammable liquid]
A858512
Q410107
J-520110
J-660071
F0001-2320
Cumene, United States Pharmacopeia (USP) Reference Standard
InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H
Cumene, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namecumene
SMILESCC(C)C1=CC=CC=C1
InchiInChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
FormulaC9H12
PubChem ID7406
Molweight120.19
LogP3.7
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID34656
Supernatural-IDSN0336932

mVOC Specific Details

Boiling Point
DegreeReference
152.4 °C peer reviewed
Volatilization
The Henry's Law constant for isopropylbenzene is 1.15X10-2 atm-cu m/mole(1). This Henry's Law constant indicates that isopropylbenzene is expected to volatilize rapidly 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)(2) is estimated as 3 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)(2) is estimated as 4 days(SRC). Isopropylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isopropylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.5 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isopropylbenzene can be estimated to be 700(SRC). According to a classification scheme(2), this estimated Koc value suggests that isopropylbenzene is expected to have low mobility in soil. A Kd value of 0.374 was reported for isopropylbenzene added at 113.1 ug/L to an anaerobic microcosm using aquifer material from Canada Forces Base Borden(3).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno


1-methyl-4-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
P-CYMENE
4-Isopropyltoluene
99-87-6
p-Isopropyltoluene
Dolcymene
Para-cymene
p-Cymol
Paracymene
Camphogen
p-Methylcumene
1-Isopropyl-4-methylbenzene
4-Cymene
2-p-Tolylpropane
Cymol
CYMENE
Benzene, 1-methyl-4-(1-methylethyl)-
p-Methylisopropylbenzene
Paracymol
1-Methyl-4-isopropylbenzene
p-Cimene
4-Isopropyl-1-methylbenzene
Cumene, p-methyl-
4-Methylisopropylbenzene
1-Methyl-4-(1-methylethyl)benzene
p-methyl cumene
p-Isopropylmethylbenzene
4-Methyl-1-isopropylbenzene
Cymene, p-
Benzene, 1-isopropyl-4-methyl-
Isopropyltoluene
1-methyl-4-(propan-2-yl)benzene
4-Isopropyltoluol
FEMA No. 2356
4-Isopropylbenzyl radical
4-methyl isopropylbenzene
4-Cymol
NSC 4162
1-methyl-4-propan-2-ylbenzene
HSDB 5128
Methyl-4-(1-methylethyl)benzene
4-methyl-1-(propan-2-yl)benzene
EINECS 202-796-7
UNII-1G1C8T1N7Q
1-isopropyl-4-methyl-Benzene
1G1C8T1N7Q
DTXSID3026645
CHEBI:28768
AI3-02272
NSC-4162
p-Mentha-1,3,5-triene
DTXCID006645
EC 202-796-7
1-Methyl-4-(1-methylethyl)-benzene
MFCD00008893
CYMENE (MART.)
CYMENE [MART.]
BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE
4939-75-7
para cymene
CAS-99-87-6
isopropyltoluol
p-methyl-Cumene
4-lsopropyltoluene
MML
?4-Isopropyltoluene
p-Cymene, 99%
p-Cymene [UN2046] [Flammable liquid]
p-Cymene [UN2046] [Flammable liquid]
Carvacrol derivative, 8
p-Methylisopropyl benzene
P- Isopropylmethylbenzene
P-CYMENE [FHFI]
P-CYMENE [HSDB]
P-CYMENE [INCI]
P-CYMENE [FCC]
P-CYMENE [MI]
bmse000503
P-CYMENE [WHO-DD]
p-Cymene, analytical standard
1-Methyl-4-isopropyl benzene
p-Cymene, >=97%, FG
CHEMBL442915
NSC4162
BDBM248165
benzene, 1-methyl-4-methylethyl-
WLN: 1Y1 & R D1
1-(1-methylethyl)-4-methylbenzene
Tox21_201932
Tox21_300338
s5598
AKOS000121521
Benzene, 1-methyl-4(1-methylethyl)-
CCG-266123
LMPR0102090014
MCULE-1794861612
p-Isopropyltoluene, analytical standard
USEPA/OPP Pesticide Code: 122103
NCGC00247998-01
NCGC00247998-02
NCGC00254425-01
NCGC00259481-01
AC-34132
AS-11012
NS00005157
S0664
EN300-21455
C06575
Q284072
W-100013
p-Cymene, certified reference material, TraceCERT(R)
F8889-6466
Z104497772
InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H
Microorganism:

Yes

IUPAC name1-methyl-4-propan-2-ylbenzene
SMILESCC1=CC=C(C=C1)C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
FormulaC10H14
PubChem ID7463
Molweight134.22
LogP4.1
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids terpenes
CHEBI-ID28768
Supernatural-IDSN0124311

mVOC Specific Details

Boiling Point
DegreeReference
177.1 °C peer reviewed
Volatilization
The Henry's Law constant for p-cymene is estimated as 0.011 atm-cu m/mole(SRC), derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.4 mg/L(2). This Henry's Law constant indicates that p-cymene 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 3.5 hours if adsorption is neglected(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 if adsorption is neglected(SRC). The volatilization half-life from a model pond is about 30 days if adsorption is considered(4). p-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). p-Cymene is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1996) (2) Banerjee S et al; Environ Sci Technol 11: 1227-29 (1980) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of p-cymene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that p-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 29, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.50 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1996)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAPhillips et al. 2007
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaAmanita OvoideaFranceBreheret et al. 1997
EukaryotaMycena RoseaFranceBreheret et al. 1997
EukaryotaTricholoma CaligatumFranceBreheret et al. 1997
EukaryotaPenicillium Roquefortin/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen 2003
EukaryotaTuber Magnatumn/aItalian geographical areas (Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al. 2008
ProkaryotaPseudomonas TolaasiinanaLo Cantore et al. 2015
EukaryotaPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium TuberculosisVersaTREKTD/GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Roseaforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
EukaryotaPenicillium Roqueforti wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibresno
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaPseudomonas TolaasiiKBSPME-GCno
EukaryotaPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


Ethylbenzene

Mass-Spectra

Compound Details

Synonymous names
ETHYLBENZENE
100-41-4
Phenylethane
Ethylbenzol
Benzene, ethyl-
Ethyl benzene
Aethylbenzol
Ethylenzene
Ethylbenzeen
Etilbenzene
Etylobenzen
alpha-Methyltoluene
1-ethylbenzene
NCI-C56393
HSDB 84
CCRIS 916
NSC 406903
EINECS 202-849-4
UNII-L5I45M5G0O
L5I45M5G0O
.alpha.-Methyltoluene
DTXSID3020596
ETHYL-BENZENE
CHEBI:16101
AI3-09057
EB
NSC-406903
DTXCID10596
CHEMBL371561
ETHYL-BETA,BETA,BETA-D3-BENZENE
EC 202-849-4
ETHYLBENZENE (IARC)
ETHYLBENZENE [IARC]
Benzene-d5, ethyl-d5-
158507-69-8
68908-88-3
ETHYLBENZENE (USP-RS)
ETHYLBENZENE [USP-RS]
Ethylbenzeen [Dutch]
Etylobenzen [Polish]
20302-26-5
Aethylbenzol [German]
Etilbenzene [Italian]
287399-33-1
UN1175
etph
1-phenylethane
PYJ
EINECS 272-685-6
ETHYLBENZENE [MI]
Ethylbenzene [UN1175] [Flammable liquid]
ETHYLBENZENE [HSDB]
WLN: 2R
BIDD:ER0246
ghl.PD_Mitscher_leg0.1024
NSC 406903, Phenylethane
QSPL 092
Ethylbenzene, analytical standard
DTXSID00169202
DTXSID30178044
Ethylbenzene, anhydrous, 99.8%
NCI C56393
AMY11052
Tox21_201064
BDBM50167951
Ethylbenzene, ReagentPlus(R), 99%
MFCD00011647
NSC406903
STL282714
AKOS000120140
MCULE-6974188032
UN 1175
NCGC00090768-01
NCGC00090768-02
NCGC00258617-01
27536-89-6
70955-17-8
BS-18982
CAS-100-41-4
Ethylbenzene 10 microg/mL in Cyclohexane
Ethylbenzene 100 microg/mL in Cyclohexane
DB-045168
E0064
NS00009164
S0646
C07111
Q409184
J-000128
J-521339
F0001-0016
Z104473632
Ethylbenzene, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H
Ethylbenzene, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nameethylbenzene
SMILESCCC1=CC=CC=C1
InchiInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
FormulaC8H10
PubChem ID7500
Molweight106.16
LogP3.1
Atoms8
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID16101
Supernatural-IDSN0455372

mVOC Specific Details

Boiling Point
DegreeReference
136.2 °C peer reviewed
Volatilization
The Henry's Law constant for ethylbenzene is 7.88X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that ethylbenzene is expected to volatilize rapidly 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)(2) is estimated as 3.1 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)(2) is estimated as 4.1 days(SRC). Ethylbenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Ethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.6 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp, (1996)
Soil Adsorption
Measured ethylbenzene Koc values of 224(1), 240(2) and 257(3) have been reported. According to a classification scheme(4), these Koc values suggest that ethylbenzene is expected to have moderate mobility in soil. Sorption and desorption experiments demonstrated that the sorption process of ethylbenzene on marine sediments is reversible and that the sorption is even lower than expected from the log Kow data and the organic carbon content of the sediment(5); it was concluded that the marine sediment compartment is not an important sink for ethylbenzene(5). A soil leaching column study estimated an ethylbenzene Koc of 240 using a chromatographic methodology(6).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (2) ATSDR; Toxicological Profile for Ethylbenzene. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (2010). Available from, as of June 15, 2016: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Szabo G; Chemosphere 24: 403-412 (1992) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Dewulf J et al; Water Research 30: 3130-3138 (1996) (6) Xu F et al; J Environ Qual 30: 1618-1623 (2001)
Vapor Pressure
PressureReference
9.6 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaIgnatzschineria Indicapig (Sus scrofa domesticus) carcassCernosek et al. 2020
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaMalassezia GlobosaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia RestrictaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia SympodialisFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
EukaryotaTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaIgnatzschineria IndicaNutrient AgarSPME-GC-MSyes
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaMalassezia Globosamodified Dixon agarHS-SPME/GC-MSno
EukaryotaMalassezia Restrictamodified Dixon agarHS-SPME/GC-MSno
EukaryotaMalassezia Sympodialismodified Dixon agarHS-SPME/GC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
EukaryotaTuber Borchiiyes
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaAchromobacter 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


Propylbenzene

Compound Details

Synonymous names
Propylbenzene
N-PROPYLBENZENE
103-65-1
1-Phenylpropane
Phenylpropane
Isocumene
Benzene, propyl-
1-Propylbenzene
n-Propyl benzene
Propylbenzene, n-
propyl benzene
Propyl-benzene
NSC 16941
HSDB 5353
UNII-0WR86ZHG2Z
EINECS 203-132-9
0WR86ZHG2Z
DTXSID3042219
CHEBI:42630
AI3-23862
NSC-16941
CHEMBL286062
DTXCID1022219
Propylbenzene, analytical standard
UN2364
Propylbenzene (all isomers)
benzene, propyl
3H0
Benzene, n-propyl-
PRPH
Propylbenzene, 98%
BENZENE,PROPYL
PROPYLBENZENE [MI]
PHENYLPROPANE [INCI]
WLN: 3R
N-PROPYLBENZENE [HSDB]
Propylbenzene, >=99.0% (GC)
NSC16941
Tox21_300567
BDBM50167945
MFCD00009377
AKOS000120950
MCULE-1436126757
UN 2364
NCGC00248093-01
NCGC00254532-01
CAS-103-65-1
n-Propylbenzene 100 microg/mL in Methanol
NS00006753
P0523
S0656
EN300-20607
n-Propyl benzene [UN2364] [Flammable liquid]
A800778
Q288806
J-001016
J-523764
Z104479154
InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H
Microorganism:

Yes

IUPAC namepropylbenzene
SMILESCCCC1=CC=CC=C1
InchiInChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
FormulaC9H12
PubChem ID7668
Molweight120.19
LogP3.7
Atoms9
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID42630
Supernatural-IDSN0262461

mVOC Specific Details

Boiling Point
DegreeReference
159.2 °C peer reviewed
Volatilization
The Henry's Law constant for n-propylbenzene is 1.05X10-2 atm-cu m/mole(1). This Henry's Law constant indicates that n-propylbenzene is expected to volatilize rapidly 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)(2) is estimated as 1 hour(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). Results of mesocosm studies simulating the Narragansett Bay indicate that volatilization is the major removal process from seawater(3); volatilization half-lives of 1.3-19 days were estimated for summer, spring and winter seasons(5). n-Propylbenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-propylbenzene from dry soil surfaces may exist(SRC) based upon it's vapor pressure of 3.42 mm Hg(4).
Soil Adsorption
A Koc of 725 was measured for n-propylbenzene using a surface sediment collected from the Tamar estuary(1). A similar Koc of 676 was measured in a humic acid column via HPLC(2). Adsorption percentages ranging from 0.16 to 5.58% were measured in soil column studies using three different soil types and a sludge sample(3). Using a structure estimation method based on molecular connectivity indices(4), the Koc for n-propylbenzene can be estimated to be 955(SRC). According to a classification scheme(5), these estimated and measured Koc values suggest that n-propylbenzene is expected to have low mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas Aeruginosastimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPantoea Vagansstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaSerratia Liquefaciensstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB mediaSPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaPantoea VagansLB mediaSPME/GC-MSno
ProkaryotaSerratia LiquefaciensLB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


Butylbenzene

Compound Details

Synonymous names
Butylbenzene
N-BUTYLBENZENE
104-51-8
1-Phenylbutane
Benzene, butyl-
1-Butylbenzene
n-butyl benzene
butyl-benzene
CHEMBL195441
S8XZ2901RZ
DTXSID6022472
CHEBI:44194
NSC-8465
MFCD00009463
Butane, phenyl-
Butylbenzene, analytical standard
N4B
HSDB 7211
NSC 8465
EINECS 203-209-7
BRN 1903395
UNII-S8XZ2901RZ
4n-butylbenzene
AI3-00119
normalbutylbenzene
3-n-butylbenzene
normal butylbenzene
Normal-butylbenzene
Benzene, n-butyl-
Butylbenzene, >=99%
N-BUTYLBENZENE [MI]
WLN: 4R
4-05-00-01033 (Beilstein Handbook Reference)
BIDD:ER0273
N-BUTYLBENZENE [HSDB]
DTXCID902472
NSC8465
186l
Tox21_300511
BDBM50167957
STL483074
AKOS000121610
NCGC00248079-01
NCGC00254529-01
CAS-104-51-8
LS-13807
B0713
NS00001482
S0667
EN300-21128
C18150
H11923
J-001189
J-519968
Q16081199
F0001-0089
Z104492496
Benzene, butyl-; Butylbenzene; 1-Butylbenzene; 1-Phenylbutane; NSC 8465; n-Butylbenzene
InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H
Microorganism:

Yes

IUPAC namebutylbenzene
SMILESCCCCC1=CC=CC=C1
InchiInChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
FormulaC10H14
PubChem ID7705
Molweight134.22
LogP4.4
Atoms10
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID44194
Supernatural-IDSN0261596

mVOC Specific Details

Boiling Point
DegreeReference
183.3 °C peer reviewed
Volatilization
The Henry's Law constant for n-butylbenzene is estimated as 0.016 atm-cu m/mole(SRC) derived from its vapor pressure, 1.06 mm Hg(1), and water solubility, 11.8 mg/L(2). This Henry's Law constant indicates that n-butylbenzene 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 3.5 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). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 16 days if adsorption is considered(4). n-Butylbenzene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-butylbenzene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 1.06 mm Hg(1). However, volatilization is expected to be attenuated by adsorption to soil(SRC).
Soil Adsorption
An average of the log of the sediment to water partition coefficient (average log Kp) for n-butylbenzene of 2.00 was determined from 16 measurements(1); from this value a log Koc of 3.40 (Koc=2,510) was calculated(2). A measured log Koc of 3.39 (Koc=2,450) was reported for n-butylbenzene(3). A Koc of 2,460 was reported for n-butylbenzene(4), calculated from a measured partition coefficient of 3.69 for natural aquifer material and water(5). According to a classification scheme(6), these Koc values suggest that n-butylbenzene is expected to have slight mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


1,4-xylene

Mass-Spectra

Compound Details

Synonymous names
P-XYLENE
1,4-Dimethylbenzene
Para-Xylene
106-42-3
1,4-Xylene
p-Methyltoluene
p-Dimethylbenzene
p-Xylol
Benzene, 1,4-dimethyl-
4-Xylene
4-Methyltoluene
Chromar
Scintillar
1,4-Dimethylbenzol
paraxylene
CCRIS 910
NSC 72419
HSDB 136
EINECS 203-396-5
UNII-6WAC1O477V
6WAC1O477V
DTXSID2021868
CHEBI:27417
AI3-52255
NSC-72419
68650-36-2
CHEMBL31561
p-Xylene-alpha,alpha'-13C2
DTXCID701868
EC 203-396-5
MFCD00008556
Xylene, p-
Benzene, p-dimethyl-
p-Xylenes
Xylene, p-isomer
PXY
p-Xylol (DOT)
1,4-dimethyl benzene
1,4-dimethyl-benzene
P-XYLENE [MI]
4-XYLENE [HSDB]
bmse000834
p-Xylene, analytical standard
BENZENE,1,4-DIMETHYL
WLN: 1R D1
p-Xylene, anhydrous, >=99%
p-Xylene, for synthesis, 99%
DTXSID90178045
187l
p-Xylene, for HPLC, >=99%
p-Xylene, ReagentPlus(R), 99%
NSC72419
p-Xylene 10 microg/mL in Methanol
Tox21_201113
BDBM50008567
Benzene, 1,2(or 1,4)-dimethyl-
c0083
STL264212
AKOS000121124
MCULE-3769448716
p-Xylene 5000 microg/mL in Methanol
p-Xylene, purum, >=98.0% (GC)
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
68411-39-2
CAS-106-42-3
p-Xylene, SAJ first grade, >=99.0%
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, SAJ special grade, >=99.0%
NS00001217
S0649
X0014
X0044
EN300-24549
p-Xylene, puriss. p.a., >=99.0% (GC)
C06756
J-001588
J-524068
Q3314420
F0001-0120
Z199056432
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
136777-61-2
25951-90-0
Microorganism:

Yes

IUPAC name1,4-xylene
SMILESCC1=CC=C(C=C1)C
InchiInChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
FormulaC8H10
PubChem ID7809
Molweight106.16
LogP3.2
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID27417
Supernatural-IDSN0378172

mVOC Specific Details

Boiling Point
DegreeReference
138.3 °C peer reviewed
Volatilization
The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene is expected to volatilize rapidly 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)(2) is estimated as 3.1 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)(2) is estimated as 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Soil Adsorption
Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/
Vapor Pressure
PressureReference
8.84 mm Hg at 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaEscherichia ColiNACeleiro et al. 2020
ProkaryotaProteus MirabilisNACeleiro et al. 2020
ProkaryotaPseudomonas AeruginosaNACeleiro et al. 2020
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
Kluyveromyces MarxianusJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaStaphylococcus EpidermidisBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaEscherichia ColiSPME/GC-MSno
ProkaryotaProteus MirabilisSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaSPME/GC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTrichoderma PseudokoningiiMalt extractGC/MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno


1,3-xylene

Mass-Spectra

Compound Details

Synonymous names
M-XYLENE
1,3-Dimethylbenzene
108-38-3
1,3-Xylene
meta-Xylene
m-Xylol
m-Dimethylbenzene
m-Methyltoluene
Benzene, 1,3-dimethyl-
3-Xylene
1,3-Dimethylbenzol
Santosol 150
m-Xylenes
2,4-Xylene
CCRIS 907
NSC 61769
HSDB 135
UNII-O9XS864HTE
EINECS 203-576-3
O9XS864HTE
DTXSID6026298
CHEBI:28488
AI3-08916
NSC-61769
CHEMBL286727
DTXCID501446
EC 203-576-3
M-XYLENE-ALPHA,ALPHA'-13C2
MFCD00008536
68908-87-2
Xylene, m-
Benzene, m-dimethyl-
CAS-108-38-3
EINECS 272-684-0
metaxylene
M xylene
1,3-dimethyl-benzene
m-Xylene [UN1307] [Flammable liquid]
DSSTox_CID_1446
M-XYLENE [MI]
3-XYLENE [HSDB]
bmse000554
DSSTox_RID_76162
DSSTox_GSID_21446
m-Xylene, analytical standard
BENZENE,1,3-DIMETHYL
WLN: 1R C1
m-Xylene, anhydrous, >=99%
m-Xylene, for synthesis, 99%
DTXSID50178041
m-Xylene, ReagentPlus(R), 99%
NSC61769
m-Xylene 10 microg/mL in Methanol
Tox21_200292
Tox21_202056
Tox21_303203
BDBM50008556
STL268867
m-Xylene 100 microg/mL in Methanol
AKOS000121123
MCULE-9376558510
NCGC00091711-01
NCGC00091711-02
NCGC00091711-03
NCGC00257052-01
NCGC00257846-01
NCGC00259605-01
m-Xylene, SAJ first grade, >=98.5%
CAS-1330-20-7
NS00010709
NS00125194
S0648
X0013
EN300-24548
m-Xylene, puriss. p.a., >=99.0% (GC)
C07208
J-503933
Q3234708
F1908-0174
InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H
m-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name1,3-xylene
SMILESCC1=CC(=CC=C1)C
InchiInChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
FormulaC8H10
PubChem ID7929
Molweight106.16
LogP3.2
Atoms8
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID28488
Supernatural-IDSN0156540

mVOC Specific Details

Boiling Point
DegreeReference
139.1 °C peer reviewed
Volatilization
The Henry's Law constant for 3-xylene is measured as 7.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 3-xylene is expected to volatilize rapidly 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)(2) is estimated as 3.1 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)(2) is estimated as 4.1 days(SRC). 3-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 3-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.29 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #An experiment which measured the rate of evaporation of m- and p-xylene from a 1:1000 jet fuel:water mixture found that it averaged 0.64 times the oxygen reaeration rate(1).
Literature: (1) Smith JH, Harper JC; pp.336-53 in 12th Conf Environ Toxicol: Behavior of Hydrocarbon Fuels in the Aquatic Environment (1980)
Soil Adsorption
A Koc value of 166 was measured for 3-xylene using sandy aquifer materials with an foc ranging from 0.0002 to 0.0225(1). Measured Koc values in soil have been reported to be 182(2), 166 and 275(3). According to a classification scheme(3), these Koc values suggest that 3-xylene is expected to have moderate mobility in soil. A Kp value (equilibrium-sorption coefficient) of 0.049 was measured for 3-xylene using a Borden soil column (98% sand, 0.29% organic carbon)(5). Benzene/toluene/xylene mixtures containing 3-xylene, were added to soil columns using aquifer material from the Cohansey aquifer (90% sand; 4.4% organic matter; pH-3.8); a partition coefficient of 8.74 was measured for 3-xylene(6). Adsorption coefficient values of 0.25, 0.23, and 0.02 were measured for 3-xylene, present in a benzene/toluene/ethylbenzene/xylene mixture, on montmorillonite, illite, and kaolinite (all with low to no organic carbon present), respectively, using a batch equilibrium technique(7). More 3-xylene vapor was sorbed by air-dry than oven-dry soil (Evesham clay; air-dry soil contained 37 g organic C, 350 g clay, and 60 g water/kg oven-dry soil) at relative vapor pressures of 3-xylene exceeding 0.6; this suggests that the planar 3-xylene molecule is either readily adsorbed by interlayer sites in the air-dry soil (more sites potentially available than in oven-dry soil) or, as it is a fairly soluble molecule, that some will dissolve in the water film in air-dry soil(8). 3-Xylene has been observed to pass through soil unchanged in concentration at a dune-infiltration site on the Rhine River(9). A soil leaching column study estimated a 3-xylene Koc of 282 using a chromatographic methodology(10).
Literature: (1) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (2) Sabljic A; Environ Sci Technol 21: 358-66 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (6) Uchrin CG, Katz J; Bull Environ Contam Toxicol 46: 534-41 (1991) (7) Li Y, Gupta G; Chemosphere 28: 627-38 (1994) (8) Nye PH et al; J Environ Qual 23: 1031-37 (1994) (9) Piet GJ et al; Quality of Groundwater Int Symp Proc Von Duijvanbouden W et al, eds. Studies Environ Sci 17: 557-64 (1981) (10) Xu F et al; J Environ Qual 30: 1618-1623 (2001)
Vapor Pressure
PressureReference
8.29 mm Hg at 25 deg CChao J et al; J Phys Chem Ref data 12: 1033-63 (1983)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas Pseudoalcaligenespromotes the growth of Zea mays L. and confer the resistance to drought stress in this maizeApplied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University IslamabadYasmin et al. 2021
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Fusarium GraminearumBallot et al. 2023
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas PseudoalcaligenesLB mediaSPME/GC-MSno
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


1,3,5-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
MESITYLENE
1,3,5-Trimethylbenzene
108-67-8
sym-Trimethylbenzene
3,5-Dimethyltoluene
Fleet-X
Trimethylbenzol
Benzene, 1,3,5-trimethyl-
s-Trimethylbenzene
2,4,6-trimethylbenzene
NSC 9273
Trimethylbenzene, 1,3,5-
HSDB 92
1,3,5-trimethyl-benzene
EINECS 203-604-4
UNII-887L18KQ6X
CCRIS 8147
DTXSID6026797
CHEBI:34833
AI3-23973
887L18KQ6X
NSC-9273
DTXCID506797
EC 203-604-4
CAS-108-67-8
UN2325
Symmetrical trimethylbenzene
Mesitylene, 98%
MESITELENE
MESITYLENE [MI]
MESITYLENE [HSDB]
MESITYLENE [INCI]
1,3, 5-Trimethylbenzene
(3,5-dimethylphenyl)methyl
BIDD:ER0286
Mesitylene (ACD/Name 4.0)
Mesitylene, analytical standard
CHEMBL1797281
WLN: 1R C1 E1
Mesitylene, reagent grade, 97%
NSC9273
BENZENE,1,3,5-TRIMETHYL
DTXSID601311725
STR03436
Tox21_201452
Tox21_300341
MFCD00008538
STL268905
1,3,5-Trimethylbenzene (Mesitylene)
AKOS000120144
MCULE-4050779572
Mesitylene, purum, >=98.0% (GC)
UN 2325
NCGC00247999-01
NCGC00247999-02
NCGC00254430-01
NCGC00259003-01
NS00004224
S0658
T0470
EN300-19371
A801911
Q425161
J-002179
J-521685
1,3,5-Trimethylbenzene [UN2325] [Flammable liquid]
F0001-0175
Mesitylene, certified reference material, TraceCERT(R)
Z104473654
InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H
19121-63-2
Microorganism:

Yes

IUPAC name1,3,5-trimethylbenzene
SMILESCC1=CC(=CC(=C1)C)C
InchiInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
FormulaC9H12
PubChem ID7947
Molweight120.19
LogP3.4
Atoms9
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID34833
Supernatural-IDSN0015623

mVOC Specific Details

Boiling Point
DegreeReference
164.7 °C peer reviewed
Volatilization
The Henry's Law constant for 1,3,5-trimethylbenzene was measured as 8.77X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1,3,5-trimethylbenzene is expected to volatilize rapidly 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)(2) is estimated as 1.2 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)(2) is estimated as 4.4 days(SRC). 1,3,5-Trimethylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,3,5-Trimethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.48 mm Hg(3). Residence times (with respect to volatilization) for 1,3,5-trimethylbenzene were calculated as 220 hours for both winter and summer conditions in Narragansett Bay(4). Complete removal of 1,3,5-trimethylbenzene (at 0.035 ug/ml soil extract) from sandy loam soil samples contaminated with jet fuel was reported within 5 days; sterile samples with 1,3,5-trimethylbenzene at 0.035 ug/ml soil extract also showed complete removal of this compound within 5 days, probably by evaporation(5).
Literature: (1) Sanemasa,I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (4) Wakeham SG et al; Canad J Fish Aquat Sci 40: 304-21 (1983) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
The Koc of 1,3,5-trimethylbenzene has been measured at a range of 501-1,445(1-4). According to a classification scheme(5), this Koc range suggests that 1,3,5-trimethylbenzene is expected to have low mobility in soil. 1,3,5-Trimethylbenzene was detected in soil leachate samples following the addition of crude oil to the surface of a soil trough filled with sand(6).
Literature: (1) Schwarzenbach RP, Westall J; Environ Sci Technol 15: 1360-67 (1981) (2) Borisover MD et al; Chemosphere 34: 1761-1776 (1997) (3) Wiedemeier TH et al; Ground Water Monit Remed 16: 186-194 (1996) (4) XU F et al; J Environ Qual 30: 1618-1623 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Duffy JJ et al; Environ Internat 3: 107-120 (1980)
Vapor Pressure
PressureReference
2.48 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaPaecilomyces VariotiiDG18,MEAGC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno


1,2,3-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
1,2,3-TRIMETHYLBENZENE
526-73-8
Hemimellitene
Trimethylbenzene
Hemellitol
Hemimellitol
Benzene, 1,2,3-trimethyl-
25551-13-7
ZK4R7UPH6R
1,2,3-trimethyl-benzene
DTXSID8047769
CHEBI:34037
NSC-5167
1,3-Trimethylbenzene
Hemimellitene, 90.5%
Benzene,2,3-trimethyl-
Trimethyl benzene
1,2,3-Trimethylbenzene 100 microg/mL in Methanol
WLN: 1R B1 C1
1,3-Trimethylbenzene, 90.5%
TRIMETHYLBENZENES
HSDB 6830
NSC 5167
1,2,3-Trimethylbenzene, 90.5%
EINECS 208-394-8
EINECS 247-099-9
UNII-ZK4R7UPH6R
BRN 1903410
Trimethylbenzene, 1,2,3-
CCRIS 8145
UNII-A3F3279Q14
HSDB 7551
Benzene, 1,2,3-trimethyl-; 1,2,3-Trimethylbenzene; Hemimellitene; Hemimellitol; NSC 5167; NSC 65599
1,2,3-TrimethyIbenzene
HEMIMELLITENE [HSDB]
4-05-00-01007 (Beilstein Handbook Reference)
BIDD:ER0517
CHEMBL1797279
DTXCID7027750
DTXSID6049808
CHEBI:38641
NSC5167
1,2,3-TRIMETHYL BENZENE
AMY25707
NSC65599
1,2,3-Trimethylbenzene (>90%)
Tox21_303868
MFCD00008520
NSC-65599
AKOS009031505
MCULE-1130443786
1,2,3-Trimethylbenzene (>90per cent)
NCGC00357131-01
CAS-526-73-8
DB-246429
1,2,3-Trimethylbenzene, analytical standard
NS00010824
T0468
EN300-19373
1,2,3-Trimethylbenzene, technical grade, 90%
A829196
Q4352416
W-105806
F0001-1357
Z104473658
InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H
Microorganism:

Yes

IUPAC name1,2,3-trimethylbenzene
SMILESCC1=C(C(=CC=C1)C)C
InchiInChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
FormulaC9H12
PubChem ID10686
Molweight120.19
LogP3.6
Atoms9
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID38641
Supernatural-IDSN0098725

mVOC Specific Details

Boiling Point
DegreeReference
176.12 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2,3-trimethylbenzene is 4.36X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1,2,3-trimethylbenzene 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)(2) 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)(2) is estimated as 4.4 days(SRC). 1,2,3-Trimethylbenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,2,3-Trimethylbenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.69 mm Hg(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55:1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; IN: Handbook of Vapor Pressure V3 C8-C28 Compounds p. 124 (1994)
Soil Adsorption
1,2,3-Trimethylbenzene has measured log Koc values of 3.04(1) and 2.80(2-5). These values correspond to Koc values of 1,096 and 630. 1,2,3-Trimethylbenzene also has a reported log Kom value of 2.80(6-7). According to a classification scheme(8), these Koc values suggest that 1,2,3-trimethylbenzene is expected to have low mobility in soil(SRC).
Literature: (1) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (2) Gao C et al; Environ Toxicol Chem 15: 1089-96 (1996) (3) Park JH, Lee HJ; Chemosphere 26: 1905-16 (1993) (4) Sabljic A et al; Chemosphere 31: 4489-514 (1995) (5) Xu F et al; J Environ Qual 30: 1618-23 (2001) (6) Okouchi S, Saegusa H; Bull Chem Soc Jpn 62: 922-4 (1989) (7) Sabljic A; Environ Sci Technol 21: 358-66 (1987) (8) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.69 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co p. 124 (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptomyces AlboflavusInhibitory activity on the mycelia growth of Fusarium. moniliformesoil surroundig a granaryWang et al. 2013
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptomyces AlboflavusGause’s synthetic mediumHeadspace, solid-phase microextractionno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno


1-methyl-2-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
O-CYMENE
2-Isopropyltoluene
527-84-4
o-Cymol
1-Isopropyl-2-methylbenzene
o-Isopropyltoluene
CYMENE, ORTHO
1-Methyl-2-isopropylbenzene
1-methyl-2-propan-2-ylbenzene
1-Methyl-2-(1-methylethyl)benzene
ortho-cymene
1-Methyl-2-isopropylbenzol
Benzene, methyl(1-methylethyl)-
Benzene, 1-methyl-2-(1-methylethyl)-
HSDB 3427
EINECS 208-426-0
NSC 73976
BRN 1850838
UNII-2T13HF3266
NSC-73976
2T13HF3266
1-methyl,2-n-isopropylbenzene
25155-15-1
1-(1-methylethyl)-2-methylbenzene
4-05-00-01057 (Beilstein Handbook Reference)
1-Methyl-2-(1-methylethyl)-benzene
2-Isopropyltoluene 100 microg/mL in Acetonitrile
isopropyl toluene
cymene (ortho-)
o-Cymene, 98%
2-Methylisopropylbenzene
O-ISOPROPELTOLUENE
O-CYMENE [MI]
O-Mentha-1,3,5-triene
DTXSID1052165
CHEBI:89263
1-methyl-2-(propan-2-yl)benzene
NSC73976
MFCD00008888
AKOS015840505
UN 2046
BS-52939
1-Methyl-2-(1-methylethyl)benzene, 9CI
o-Cymene [UN2046] [Flammable liquid]
CS-0368263
NS00010825
T71005
Q27161449
Microorganism:

Yes

IUPAC name1-methyl-2-propan-2-ylbenzene
SMILESCC1=CC=CC=C1C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
FormulaC10H14
PubChem ID10703
Molweight134.22
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID89263
Supernatural-IDSN0422011

mVOC Specific Details

Boiling Point
DegreeReference
178 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334
Volatilization
The Henry's Law constant for o-cymene is estimated as 0.011 atm-cu m/mole(SRC) derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.29 mg/L(2). This Henry's Law constant indicates that o-cymene 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 3.5 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). o-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). o-Cymene is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Okouchi S et al; Environ Int 18: 249-61 (1992) (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 o-cymene can be estimated to be 1140(SRC). According to a classification scheme(2), this estimated Koc value suggests that o-cymene 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 Nov 5, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.5 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrianSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFusarium Culmorumwater agar supplied with artificial root exudatesGC/MS-Q-TOFno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno


1-methyl-3-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
M-CYMENE
535-77-3
1-Isopropyl-3-methylbenzene
3-Isopropyltoluene
m-Isopropyltoluene
m-Cymol
m-Methylisopropylbenzene
beta-Cymene
1-Methyl-3-isopropylbenzene
Benzene, 1-methyl-3-(1-methylethyl)-
1-Methyl-3-(1-methylethyl)benzene
1-methyl-3-propan-2-ylbenzene
meta-cymene
NSC 73975
HSDB 3428
.beta.-Cymene
EINECS 208-617-9
3-Methyl-1-isopropylbenzene
UNII-10ZH8R921S
BRN 1851357
10ZH8R921S
NSC-73975
CYMENE, M-
1-Methyl-3-(1-methylethyl)-benzene
DTXSID2060206
4-05-00-01058 (Beilstein Handbook Reference)
m-cymene [UN2046] [Flammable liquid]
m-Cymene, 99%
3-Methylisopropylbenzene
m-cymene [UN2046] [Flammable liquid]
M-CYMENE [HSDB]
M-CYMENE [MI]
m-Mentha-1,3,5-triene
m-Cymene, analytical standard
1-Methyl-3-isopropyl benzene
DTXCID9041449
1-methyl-3-(propan-2-yl)benzene
NSC73975
MFCD00008891
1-methyl-3-(1-methylethyl) benzene
AKOS005110997
MCULE-5480201967
1-Methyl-3-(1-methylethyl)benzene, 9CI
C0798
CS-0331846
NS00020834
T71023
Q27251197
Microorganism:

Yes

IUPAC name1-methyl-3-propan-2-ylbenzene
SMILESCC1=CC(=CC=C1)C(C)C
InchiInChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
FormulaC10H14
PubChem ID10812
Molweight134.22
LogP4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
Supernatural-IDSN0426791

mVOC Specific Details

Boiling Point
DegreeReference
175 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-334
Volatilization
The Henry's Law constant for m-cymene is estimated as 7.15X10-3 atm-cu m/mole(SRC) derived from its vapor pressure, 1.72 mm Hg(1), and water solubility, 42.5 mg/L(2). This Henry's Law constant indicates that m-cymene 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 3.5 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). m-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of m-cymene from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989) (2) Lun R et al; J Chem Eng Data 42: 951-53 (1997) (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 m-cymene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that m-cymene 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 Nov 6, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.72 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
EukaryotaHypoxylon Anthochroumnaendophytic in Bursera lancifoliaUlloa-Benítez et al. 2016
ProkaryotaPseudomonas Brassicacearumreduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
Fusarium GraminearumBallot et al. 2023
Kluyveromyces MarxianusJi et al. 2024
Saccharomyces CerevisiaeJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes
EukaryotaHypoxylon AnthochroumPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno


1-ethyl-2-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
1-Ethyl-2-methylbenzene
2-Ethyltoluene
611-14-3
O-ETHYLTOLUENE
o-Methylethylbenzene
1-Methyl-2-ethylbenzene
Toluene, o-ethyl-
ortho-Ethyltoluene
Benzene, 1-ethyl-2-methyl-
1,2-methylethylbenzene
o-Ethyl methyl benzene
o-Ethylmethylbenzene
Ethyltoluene
25550-14-5
2-Methylethylbenzene
NSC 405731
2-Methyl-1-ethylbenzene
CHEMBL364233
DBX00873SV
DTXSID2050403
CHEBI:34276
NSC-405731
o-Ethyl methylbenzene
Ethyltoluene, o-
2-ethyl-1-methylbenzene
EINECS 210-255-1
1-ethyl-2-methyl-benzene
BRN 1851237
UNII-DBX00873SV
AI3-28773
2-ethyl toluene
2-ethylmethylbenzene
Toluene, 2-ethyl-
2-Ethyltoluene, 99%
2-Ethyltoluene 100 microg/mL in Methanol
4-05-00-00999 (Beilstein Handbook Reference)
BIDD:ER0573
WLN: 2R B1
DTXCID5029477
Tox21_303797
BDBM50167949
MFCD00009257
NSC405731
AKOS015842902
AC-6953
CS-W009542
DS-2369
MCULE-7161910991
NCGC00356979-01
CAS-611-14-3
DB-024735
A8492
AM20040851
E0184
NS00002055
J-504600
Q27115961
2-Ethyltoluene, certified reference material, TraceCERT(R)
InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-2-methylbenzene
SMILESCCC1=CC=CC=C1C
InchiInChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID11903
Molweight120.19
LogP3.5
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids alkylbenzenes
CHEBI-ID34276
Supernatural-IDSN0138694

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaAspergillus Candiduscompost Fischer et al. 1999
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaAspergillus Candidusyest extract sucroseTenax/GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


1-ethyl-3-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
3-Ethyltoluene
620-14-4
1-Ethyl-3-methylbenzene
M-ETHYLTOLUENE
1-Methyl-3-ethylbenzene
Benzene, 1-ethyl-3-methyl-
m-Ethylmethylbenzene
m-Methylethylbenzene
Toluene, m-ethyl-
3-Methylethylbenzene
3-Ethyl-d5-toluene
NSC 74176
1-Ethyl-3-methyl-benzene
CHEMBL31274
737PTD7O7E
DTXSID6050386
CHEBI:77512
NSC-74176
3-Ethyltoluene 100 microg/mL in Methanol
3-ethyl-1-methylbenzene
EINECS 210-626-8
UNII-737PTD7O7E
m-Ethyl_toluene
meta-Ethyltoluene
3-ethylmethylbenzene
1,3-methylethylbenzene
3-Ethyltoluene, 97%
3-Ethyltoluene, 99%
ETHYLTOLUENE, M-
Benzene, 3-ethyl-1-methyl-
BIDD:ER0585
DTXCID807876
1-ETHYL 3-METHYL BENZENE
NSC74176
Tox21_202857
BBL103656
BDBM50167946
MFCD00009259
STL557466
AKOS009158576
CS-W013572
MCULE-5855615432
NCGC00260403-01
CAS-620-14-4
DB-054039
E0185
NS00002303
EN300-32024
F11740
A868581
Q27105073
Z337707758
InChI=1/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-3-methylbenzene
SMILESCCC1=CC=CC(=C1)C
InchiInChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID12100
Molweight120.19
LogP3.6
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
CHEBI-ID77512
Supernatural-IDSN0473343

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno


1-ethyl-4-methylbenzene

Compound Details

Synonymous names
4-Ethyltoluene
1-Ethyl-4-methylbenzene
622-96-8
P-ETHYLTOLUENE
Benzene, 1-ethyl-4-methyl-
Toluene, p-ethyl-
4-Methylethylbenzene
p-Ethylmethylbenzene
p-Methylethylbenzene
1-Methyl-4-ethylbenzene
1-Ethyl-4-methyl-benzene
para-Ethyltoluene
NSC 74177
G6JY83VLB5
CHEMBL195384
DTXSID9029194
MFCD00009263
NSC-74177
Ethyltoluene, p-
EINECS 210-761-2
p-ethyl toluene
AI3-28772
CCRIS 8525
1,4-methylethylbenzene
4-ethyl-1-methylbenzene
4-Ethyltoluene 100 microg/mL in Methanol
para-ethyl-methyl-benzene
UNII-G6JY83VLB5
Benzene, 1-methyl-4-ethyl-
DTXCID409194
WLN: 2R D1
1-ETHYL 4-METHYL BENZENE
NSC74177
Tox21_200472
BDBM50167943
4-Ethyltoluene, >=95.0% (GC)
AKOS015889277
4-Ethyltoluene, technical grade, 90%
MCULE-9537190030
NCGC00248643-01
NCGC00258026-01
AC-22323
CAS-622-96-8
SY035727
DB-073085
AM20040885
E0186
NS00002700
A26230
EN300-220464
F14879
J-504608
Q24300547
Z1255434762
InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-4-methylbenzene
SMILESCCC1=CC=C(C=C1)C
InchiInChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID12160
Molweight120.19
LogP3.6
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds alkylbenzenes benzenoids
Supernatural-IDSN0173239

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno


1-ethyl-2,4-dimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
4-Ethyl-m-xylene
1-Ethyl-2,4-dimethylbenzene
874-41-9
1,3-DIMETHYL-4-ETHYLBENZENE
m-Xylene, 4-ethyl-
Benzene, 1-ethyl-2,4-dimethyl-
1,3-DIMETHYL-4-ETHYL BENZENE
NSC74184
EINECS 212-860-6
NSC 74184
4-Ethyl-1,3-xylene
2,4-Dimethylethylbenzene
2,4-Dimethyl-1-ethylbenzene
4-Ethyl-1,3-dimethylbenzene
1-ethyl-2,4-dimethyl-Benzene
DTXSID0061246
CHEBI:229373
MFCD00039905
NSC-74184
AKOS006229179
MCULE-6387199243
LS-13804
DB-057002
CS-0213341
E0241
NS00039193
T73021
Q63409627
InChI=1/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H
Microorganism:

Yes

IUPAC name1-ethyl-2,4-dimethylbenzene
SMILESCCC1=C(C=C(C=C1)C)C
InchiInChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
FormulaC10H14
PubChem ID13403
Molweight134.22
LogP3.9
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes benzenoids aromatic compounds
CHEBI-ID229373
Supernatural-IDSN0223414

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


4-ethyl-1,2-dimethylbenzene

Compound Details

Synonymous names
4-ETHYL-1,2-DIMETHYLBENZENE
4-Ethyl-o-xylene
934-80-5
1,2-Dimethyl-4-ethylbenzene
2-Methyl-p-ethyltoluene
o-Xylene, 4-ethyl-
Benzene, 4-ethyl-1,2-dimethyl-
1-ethyl-3,4-dimethylbenzene
3,4-Dimethyl-1-ethylbenzene
S21X4T3N1G
NSC-74183
3,4-Dimethylethylbenzene
NSC74183
EINECS 213-293-7
NSC 74183
4-ETHYL O-XYLENE
UNII-S21X4T3N1G
1,2-Dimethyl-4-ethyl benzene
DTXSID6061317
CHEBI:89727
MFCD00059234
AKOS006228185
DS-5262
MCULE-1311626108
CS-0152518
E0281
NS00039565
C77212
A902170
Q27161917
Microorganism:

Yes

IUPAC name4-ethyl-1,2-dimethylbenzene
SMILESCCC1=CC(=C(C=C1)C)C
InchiInChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
FormulaC10H14
PubChem ID13629
Molweight134.22
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkylbenzenes benzenoids aromatic compounds
CHEBI-ID89727
Supernatural-IDSN0341229

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno