Results for:
PubChem ID: 6736

3-methyl-1H-indole

Mass-Spectra

Compound Details

Synonymous names
beta-Methylindole
ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Scatole
Skatol
Skatole
b-Methylindole
tryptophan side-chain
3-METHYLINDOLE
3-Metlylindole
AC1Q1HQS
3-Methylindole, analytical standard
.beta.-Methylindole
3-methyl indole
AC1L1N6V
methyl-3-indole
3-MI
ACMC-1BL1R
PubChem7505
SCHEMBL5396
KSC448I8N
AM1199
Skatole, >=98%
ZLC0090
zlchem 272
CTK3E8486
HMDB00466
M0347
3-methylindole (skatole)
ACT03544
AN-767
RP19970
3-methyl-1H-indol
3-Methyl-1H-indole
9W945B5H7R
A15835
bmse000516
C08313
CCRIS 8961
CHEBI:9171
HMS2233B05
HMS3371O13
HSDB 3511
ZINC897468
CG-0502
CHEMBL1329793
DTXSID8021775
HE000558
LS-3093
NSC122024
SBB055975
STK033388
ZB015145
3-Methylindole, 98%
DSSTox_CID_1775
Indole, 3-methyl-
M-3898
S-1349
UNII-9W945B5H7R
3-Methyl-4,5-benzopyrrole
AC-13010
AJ-24279
AK-68243
ANW-37674
BR-68243
CJ-04509
DSSTox_GSID_21775
KB-32829
LS-83248
SC-06903
TL8005477
DSSTox_RID_76320
MFCD00005627
ZINC00897468
AI3-24372
CCG-214598
CS-W007355
KB-236492
NSC 122024
NSC-122024
RTC-020189
ST24028575
ST45021440
TC-020189
AKOS005254880
I01-2935
FEMA No. 3019
FT-0616165
MLS001332537
MLS001332538
SMR000677925
TRA-0175731
1H-Indole, 3-methyl-
83-34-1
WLN: T56 BMJ D1
Tox21_112537
Z1245537978
3-Methylindole, 99% 5g
CAS-83-34-1
MCULE-8593828076
NCGC00167540-01
NCGC00167540-03
EINECS 201-471-7
Tox21_112537_1
MolPort-001-759-337
AP-065/40182778
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
Molweight131.178
LogP2.59
Atoms19
Bonds20
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationIndole indoles nitrogen compounds

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCalothrix Spp.It induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCalothrix Spp.n/an/a