Results for:
PubChem ID: 7500

Ethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Polyethylbenzene
Ethylbenzene homopolymer
Aethylbenzol
Ethylbenzeen
ETHYLBENZENE
Phenylethane
alpha-Methyltoluene
Ethylbenzene polymer
Ethylbenzol
Ethylenzene
Etilbenzene
Etylobenzen
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Ethylbenzene, analytical standard
Ethyl benzene
ETHYL-BENZENE
EB
PYJ
SYN
1-ethylbenzene
Poly(ethylbenzene)
AC1L1OWG
benzene, ethenyl
N2B
POLY-P-XYLYLENE
.alpha.-Methyltoluene
Aethylbenzol [German]
Etilbenzene [Italian]
Ethylbenzeen [Dutch]
Ethylbenzene, pharmaceutical secondary standard; traceable to USP
Etylobenzen [Polish]
Benzene, ethyl-
HSDB 84
KSC175K4L
7890AF
UN1175
CCRIS 916
CTK0H5545
diethyl ether 300
E0064
Ethylbenzene, United States Pharmacopeia (USP) Reference Standard
L5I45M5G0O
QSPL 092
S0646
WLN: 2R
Benzene, ethyl-, benzylated
Benzene, ethyl-, homopolymer
BIDD:ER0246
CHEMBL371561
ETHYL,2-PHENYL-
LS-303
RP18867
C07111
DSSTox_CID_596
UNII-L5I45M5G0O
ZINC968270
Aromatic hydrocarbons, C12-2O
DTXSID3020596
ethyl ether 1000
NSC406903
OR000299
OR192549
OR230725
OR245568
OR249231
OR331211
SBB040891
STL282714
UN 1175
ZB015539
ACMC-2097q0
CHEBI:16101
NCI-C56393
ANW-14278
CJ-04647
DSSTox_GSID_20596
ETHYL, 1-PHENYL-
KB-51518
SC-65218
Aromatic hydrocarbons, C12-20
BDBM50167951
DSSTox_RID_75679
MFCD00011647
ZINC00968270
AI3-09057
Ethylbenzene, anhydrous, 99.8%
NSC 406903
NSC-406903
ST50214487
TC-103023
2-Phenylethane-1,1,1-triylradical
AKOS000120140
Ethylbenzene, ReagentPlus(R), 99%
I01-7623
J-000128
J-521339
Benzene-d5, ethyl-d5-
FT-0626285
FT-0631544
FT-0657875
ghl.PD_Mitscher_leg0.1024
AZ0001-0011
Ethylbenzene, 99% 100ml
Tox21_201064
100-41-4
F0001-0016
Ethylbenzene [UN1175] [Flammable liquid]
Ethylbenzene solution, certified reference material, 5000 mug/mL in methanol
MCULE-6974188032
NCGC00090768-01
NCGC00090768-02
NCGC00258617-01
2-Ethyl-2,5-cyclohexadiene-1,4-diylradical
CAS-100-41-4
EINECS 202-849-4
EINECS 272-685-6
EINECS 275-055-9
27536-89-6
68908-88-3
70955-17-8
EC 202-849-4
Ethylbenzene [UN1175] [Flammable liquid]
5560-EP2269986A1
5560-EP2270011A1
5560-EP2274983A1
5560-EP2280005A1
5560-EP2284165A1
5560-EP2284178A2
5560-EP2284179A2
5560-EP2286811A1
5560-EP2289884A1
5560-EP2289965A1
5560-EP2292624A1
5560-EP2298743A1
5560-EP2298767A1
5560-EP2298828A1
5560-EP2301918A1
5560-EP2305642A2
5560-EP2305647A1
5560-EP2305648A1
5560-EP2305668A1
5560-EP2305672A1
5560-EP2305683A1
5560-EP2308858A1
5560-EP2308872A1
5560-EP2309584A1
5560-EP2311804A2
5560-EP2311816A1
5560-EP2311817A1
5560-EP2311829A1
5560-EP2311839A1
5560-EP2314558A1
5560-EP2314577A1
5560-EP2314589A1
5560-EP2316829A1
5560-EP2316837A1
5560-EP2380568A1
MolPort-016-899-218
Ethylbenzene solution, NMR reference standard, 1% in chloroform-d (99.8 atom % D)
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D)
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d ('100%', 99.96 atom % D)
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.1 %
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.4% in chloroform-d (99.8 atom %), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 10 mm x 8 in.
InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), NMR tube size 8 mm x 7 in.
Benzene-1,2,3,4,5-d5, 6-(ethyl-1,1,2,2,2-d5)-
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in. , ultra-thin wall
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 1 %, NMR tube size 5 mm x 7 in.
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 2 %, NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 5% in chloroform-d (99.8 atom % D), TMS 2 %, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, chromium(III) acetylacetonate 0.1 mg/mL, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 10 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 3 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in. , ultra-thin wall
Ethylbenzene solution, NMR reference standard, 0.1% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 8 mm x 8 in.
Ethylbenzene solution, NMR reference standard, 10% in chloroform-d (99.8 atom % D), TMS 0.01 %, NMR tube size 5 mm x 8 in.
Microorganism:

Yes

IUPAC nameethylbenzene
SMILESCCC1=CC=CC=C1
InchiInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
FormulaC6H5C2H5
PubChem ID7500
Molweight106.168
LogP2.93
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiiYes