Results for:
PubChem ID: 7237

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