Results for:
PubChem ID: 7500

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