Results for:
PubChem ID: 6736

3-methyl-1H-indole

Mass-Spectra

Compound Details

Synonymous names
3-METHYLINDOLE
3-Methyl-1H-indole
Skatole
83-34-1
Scatole
Skatol
1H-Indole, 3-methyl-
beta-Methylindole
Indole, 3-methyl-
3-MI
3-methyl indole
3-Methyl-4,5-benzopyrrole
FEMA No. 3019
CCRIS 8961
NSC 122024
HSDB 3511
EINECS 201-471-7
.beta.-Methylindole
UNII-9W945B5H7R
SKATOLUM
CHEBI:9171
DTXSID8021775
AI3-24372
9W945B5H7R
MFCD00005627
NSC-122024
DTXCID601775
3-methylindole (skatole)
NCGC00167540-01
Skatole, >=98%
3 Methylindole
CAS-83-34-1
SMR000677925
b-Methylindole
3-methyl-indole
3-?Methylindole
3-methyl-1H-indol
16alpha-Hydroxycortisol
SKATOLUM [HPUS]
3-Methylindole, 98%
SKATOLE [FHFI]
SKATOLE [MI]
bmse000516
SCHEMBL5396
MLS001332537
MLS001332538
WLN: T56 BMJ D1
3-METHYLINDOLE [HSDB]
CHEMBL1329793
HMS2233B05
HMS3371O13
3-Methylindole, analytical standard
BCP00912
Tox21_112537
AM1199
NSC122024
s4959
STK033388
AKOS005254880
Tox21_112537_1
CCG-214598
CG-0502
CS-W007355
HY-W007355
MCULE-8593828076
SB14956
NCGC00167540-03
AC-13010
DB-011225
M0347
NS00013192
EN300-41009
N-TERT-BUTYLBENZENESULFINIMIDOYLCHLORIDE
A15835
C08313
M-3898
P10013
AP-065/40182778
Q412281
BRD-K73824630-001-03-2
Z415653134
InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H
Microorganism:

Yes

IUPAC name3-methyl-1H-indole
SMILESCC1=CNC2=CC=CC=C12
InchiInChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
FormulaC9H9N
PubChem ID6736
Molweight131.17
LogP2.6
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor1
Chemical Classificationbenzenoids nitrogen compounds heterocyclic compounds aromatic compounds
CHEBI-ID9171
Supernatural-IDSN0469144

mVOC Specific Details

Boiling Point
DegreeReference
265-266 DEG C @ 755 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1468
Volatilization
The Henry's Law constant for 3-methylindole is estimated as 2.1X10-6 atm-cu m/mole(SRC) from its extrapolated value for vapor pressure, 0.005 mm Hg(1), and experimental water solubility, 498 mg/l(2). This value indicates that 3-methylindole will volatilize from water surfaces(3,SRC). 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) is estimated as approximately 20 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 148 days(3,SRC). 3-Methylindole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces will not be important(SRC).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY,NY: Mcgraw-Hill 6th ed (1984) (2) Pearlman RS et al; J Chem ref Data 13: 555-562 (1984) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 3-methylindole is estimated as approximately 600(SRC), using an experimental log Kow of 2.60(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 3-methylindole has low mobility in soil(SRC). The value of Koc may be influenced by the pH of the soil for this compound due to the basic nature of the amine group(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (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: 23 (1983)
Vapor Pressure
PressureReference
0.0055 mm HgPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaCalothrix Sp.It induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaCalothrix Sp.n/an/ano