Results for:
PubChem ID: 10686

1,2,3-trimethylbenzene

Mass-Spectra

Compound Details

Synonymous names
Trimethylbenzene
Methylxylene
Hemimellitol
Hemimellitine
Hemimellitene
Hemellitol
Trimethyl benzene
Hemimellitol, Hemimelithol
FYGHSUNMUKGBRK-UHFFFAOYSA-N
AC1L1VQE
Trimethylbenzene (all isomers)
ZK4R7UPH6R
1,3-Trimethylbenzene
Benzene, trimethyl-
UNII-ZK4R7UPH6R
ACMC-1AZ9L
Trimethyl benzene (mixed isomers)
NSC5167
CTK1A2038
X6071
NSC65599
BIDD:ER0517
HSDB 7551
HSDB 6830
1,2,3-TrimethyIbenzene
C14518
1,2,3-TRIMETHYLBENZENE
CCRIS 8145
NSC 5167
NSC-5167
OR000443
OR248912
SBB061131
DTXSID8047769
Hemimellitene, 90.5%
CHEMBL1797279
AK113789
ZINC1680739
Y-9936
CHEBI:34037
Benzene,2,3-trimethyl-
A829196
LS-32254
DSSTox_GSID_47769
LS-32255
AN-17784
NSC-65599
AJ-29633
SC-80528
ST2414734
TRA0050735
1,2,3-Trimethylbenzene, analytical standard
AN-23528
ANW-75634
KB-09982
1,2,3-TRIMETHYL BENZENE
UNII-A3F3279Q14 component FYGHSUNMUKGBRK-UHFFFAOYSA-N
MFCD00008520
DSSTox_CID_27750
1,2,3-trimethyl-benzene
Benzene, trimethyl- (mixed isomers)
ZINC01680739
TR-018671
ST51047188
RTR-018671
W-105806
S01-0446
AKOS009031505
BRN 1903410
FT-0606232
Benzene,1,2,3-trimethyl-
Z955123778
Tox21_303868
WLN: 1R B1 C1
526-73-8
3B1-005888
Benzene, 1,2,3-trimethyl-
1,3-Trimethylbenzene, 90.5%
NCGC00357131-01
MCULE-1130443786
EINECS 208-394-8
CAS-526-73-8
EINECS 247-099-9
25551-13-7
1,2,3-Trimethylbenzene, technical grade, 90%
MolPort-001-781-731
1,2,3-Trimethylbenzene, 90.5%
4-05-00-01007 (Beilstein Handbook Reference)
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
Molweight120.195
LogP3.51
Atoms21
Bonds21
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Alboflavus TD-1Inhibitory activity on the mycelia growth of Fusarium. moniliformesoil surroundig a granaryWang et al., ‎2013
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Alboflavus TD-1Gause’s synthetic mediumHeadspace, solid-phase microextractionno
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno