Results for:
PubChem ID: 10686

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