Results for:
PubChem ID: 7247

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