Results for:
PubChem ID: 7953

2,4,6-trimethylpyridine

Mass-Spectra

Compound Details

Synonymous names
2,4,6-Trimethylpyridine
108-75-8
2,4,6-COLLIDINE
s-Collidine
gamma-Collidine
Pyridine, 2,4,6-trimethyl-
COLLIDINE
sym-Collidine
2,4,6-Kollidin
.gamma.-Collidine
2,4,6-trimethyl-pyridine
NSC 460
MFCD00006338
.alpha.,.gamma.,.alpha.'-Collidine
2,4,6-trimethyl pyridine
7IE4BK5J5V
CHEMBL1209580
NSC-460
2,4,6-Collidine (2,4,6-Trimethylpyridine)
2,4,6-Kollidin [Czech]
alpha,gamma,alpha'-Collidine
HSDB 57
EINECS 203-613-3
2,4,6 Trimethylpyridine
UNII-7IE4BK5J5V
BRN 0107283
collidin
2,4,6 COLLIDINE
AI3-10050
2,4,6-collidin
2,4,6-Collinine
2,4,6- collidine
2,4,6-trimethypyridine
Pyridine,4,6-trimethyl-
2,4,6-tri-methylpyridine
2,4,6-Trimethylpyridinium
SCHEMBL7489
NCIOpen2_009389
.alpha.,.alpha.'-Collidine
5-20-06-00093 (Beilstein Handbook Reference)
2-HYDROXYDODECANOICACID
2,4,6-Collidine;s-Collidine
NSC460
DTXSID1051561
CHEBI:189131
2,4,6-COLLIDINE [HSDB]
AMY23190
STR03652
BDBM50416505
STL146741
AKOS000119121
CS-W018506
MCULE-3564511532
PS-5252
SB52289
2,4,6-TRIMETHYLPYRIDINE [MI]
BP-30156
DB-015912
NS00014381
T0716
2,4,6-Trimethylpyridine, >=98.0% (GC)
EN300-19114
D77846
2,4,6-Trimethylpyridine, ReagentPlus(R), 99%
Q409155
Q-200178
2,4,6-Trimethylpyridine, Vetec(TM) reagent grade, 98%
F0001-0178
Z104472822
2,4,6-Trimethylpyridine, puriss. p.a., >=99.0% (GC)
InChI=1/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H
Microorganism:

Yes

IUPAC name2,4,6-trimethylpyridine
SMILESCC1=CC(=NC(=C1)C)C
InchiInChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
FormulaC8H11N
PubChem ID7953
Molweight121.18
LogP1.9
Atoms9
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitrogen compounds heterocyclic compounds pyridines aromatic compounds
CHEBI-ID189131
Supernatural-IDSN0037785

mVOC Specific Details

Boiling Point
DegreeReference
170.4 deg CLewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 288
Volatilization
The Henry's Law constant for 2,4,6-trimethylpyridine is estimated as 8.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2 mm Hg(1), and water solubility, 3.5X10+4 mg/l(2). This Henry's Law constant indicates that 2,4,6-trimethylpyridine is expected to volatilize from water surfaces(3). 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)(3) is estimated as 3.1 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 38 days(SRC). 2,4,6-Trimethylpyridine's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, the pKa of 2,4,6-trimethylpyridine is 7.4(4) which suggests that volatilization from water surfaces is expected to be attenuated slightly since ions are not expected to volatilize(SRC). 2,4,6-Trimethylpyridine is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983) (2) Budavari S, ed; The Merck Index. Whitehouse Station, NJ: Merck and Co Inc, p. 1656 (1996) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Perrin DD; Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC Chem Data Ser, Buttersworth, London (1965)
Solubility
Sol in methanol, ethanol, chloroform, benzene, toluene, and dil acids; miscible with ether
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1656
Literature: #Sol in acetone
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-301
Literature: #Sol in water (in g/100 ml water): 20.8 g @ 6 deg C, 3.5 g @ 20 deg C, 1.8 g @ 100 deg C
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1656
Soil Adsorption
The Koc of 2,4,6-trimethylpyridine is estimated as 250(SRC), using a log Kow of 1.9(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2,4,6-collidine is expected to have moderate mobility in soil(SRC). The pKa of 2,4,6-trimethylpyridine is 7.4(4), indicating that this compound will partially exist in the protonated form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 45 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Perrin DD; Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds, Baca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.99 mm Hg @ 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno