Results for:
chemical Classification: Indole

1H-indole

Mass-Spectra

Compound Details

Synonymous names
Benzopyrrole
benzazole
SIKJAQJRHWYJAI-UHFFFAOYSA-N
indole
indolyl
Ketole
Indol
IND
Indole, analytical standard
1-Azaindene
1-Benzazole
Benzo[b]pyrrole
1H-Indole
SCHEMBL698
AC1L1A1Q
AC1Q4W0V
185l
2,3-Benzopyrrole
I908
Indole (natural)
KSC175K9T
1-H-indole
1H-Benzo[b]pyrrole
2,3-Benzopyrole
CHEMBL15844
Indol [German]
INDOLE BENZO-PYRROLE
Indole, 7
NSC1964
1-Benzo(b)pyrrole
CTK0H5599
HMDB00738
HSDB 599
I0021
Indole (white flake)
Indole, >=99%
BIDD:GT0304
DB04532
Indole, 98%
RP19282
SCHEMBL940818
STR01201
8724FJW4M5
bmse000097
C00463
CCRIS 4421
DSSTox_CID_737
Indole (8CI)
2,3-Benzopyrrole, ketole
AK105886
BBL011739
CG-0501
DTXSID0020737
HE009164
HE115567
HE299716
HE301357
LS-2832
NSC 1964
NSC-1964
SBB055980
SCHEMBL1921769
SCHEMBL9559244
STL163380
1H-indol-1-yl
ACMC-209a84
CHEBI:16881
I-0800
I-0810
UNII-8724FJW4M5
W-1785
AB1009465
AJ-64954
AN-22831
ANW-17522
BP-10563
Caswell No. 498B
CJ-14563
DSSTox_GSID_20737
KB-12260
LS-82069
SC-19025
ST2408915
TRA0047977
WLN: T56 BMJ
BB_NC-2223
BDBM50094702
DSSTox_RID_75761
MFCD00005607
ZINC14516984
AI3-01540
CS-W001132
Indole, >=99%, FG
RTR-003417
ST51046571
TR-003417
1H-Indole (9CI)
AKOS000119629
EPA Pesticide Chemical Code 025000
I14-3233
Z57833933
FEMA No. 2593
FT-0627211
FT-0627227
Tox21_112536
Tox21_201677
Tox21_302937
120-72-9
F2190-0647
Indole, 99% 50g
1H-Benzo[b]pyrrole; 2,3-Benzopyrrole
MCULE-9442796928
NCGC00167539-01
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
CAS-120-72-9
EINECS 204-420-7
SR-01000944736
Tox21_112536_1
5189-EP2269978A2
5189-EP2269985A2
5189-EP2269991A2
5189-EP2270006A1
5189-EP2270010A1
5189-EP2270011A1
5189-EP2270505A1
5189-EP2272491A1
5189-EP2272509A1
5189-EP2272517A1
5189-EP2272813A2
5189-EP2272832A1
5189-EP2272972A1
5189-EP2272973A1
5189-EP2275105A1
5189-EP2275395A2
5189-EP2275401A1
5189-EP2275412A1
5189-EP2275420A1
5189-EP2277858A1
5189-EP2277862A2
5189-EP2277872A1
5189-EP2277874A1
5189-EP2279183A1
5189-EP2279184A1
5189-EP2280000A1
5189-EP2280008A2
5189-EP2280012A2
5189-EP2281563A1
5189-EP2281815A1
5189-EP2281818A1
5189-EP2281824A1
5189-EP2284150A2
5189-EP2284151A2
5189-EP2284152A2
5189-EP2284153A2
5189-EP2284155A2
5189-EP2284156A2
5189-EP2284157A1
5189-EP2284158A1
5189-EP2284164A2
5189-EP2284920A1
5189-EP2287140A2
5189-EP2287148A2
5189-EP2287150A2
5189-EP2287155A1
5189-EP2287165A2
5189-EP2287166A2
5189-EP2289510A1
5189-EP2289871A1
5189-EP2289890A1
5189-EP2292586A2
5189-EP2292590A2
5189-EP2292592A1
5189-EP2292593A2
5189-EP2292604A2
5189-EP2292606A1
5189-EP2292611A1
5189-EP2292620A2
5189-EP2292630A1
5189-EP2295409A1
5189-EP2295419A2
5189-EP2295429A1
5189-EP2295432A1
5189-EP2295433A2
5189-EP2295503A1
5189-EP2298732A1
5189-EP2298737A1
5189-EP2298738A1
5189-EP2298740A1
5189-EP2298755A1
5189-EP2298764A1
5189-EP2298765A1
5189-EP2298766A1
5189-EP2298767A1
5189-EP2298770A1
5189-EP2298774A1
5189-EP2301536A1
5189-EP2301538A1
5189-EP2301912A2
5189-EP2301913A1
5189-EP2301914A1
5189-EP2301916A2
5189-EP2301918A1
5189-EP2301921A1
5189-EP2301923A1
5189-EP2301926A1
5189-EP2301931A1
5189-EP2301933A1
5189-EP2301937A1
5189-EP2305219A1
5189-EP2305250A1
5189-EP2305637A2
5189-EP2305640A2
5189-EP2305643A1
5189-EP2305644A1
5189-EP2305648A1
5189-EP2305651A1
5189-EP2305653A1
5189-EP2305657A2
5189-EP2305658A1
5189-EP2305695A2
5189-EP2305696A2
5189-EP2305697A2
5189-EP2305698A2
5189-EP2305808A1
5189-EP2308510A1
5189-EP2308562A2
5189-EP2308832A1
5189-EP2308839A1
5189-EP2308840A1
5189-EP2308848A1
5189-EP2308849A1
5189-EP2308850A1
5189-EP2308854A1
5189-EP2308863A1
5189-EP2308867A2
5189-EP2308870A2
5189-EP2308871A1
5189-EP2311455A1
5189-EP2311796A1
5189-EP2311797A1
5189-EP2311798A1
5189-EP2311799A1
5189-EP2311808A1
5189-EP2311825A1
5189-EP2311827A1
5189-EP2311829A1
5189-EP2311830A1
5189-EP2311831A1
5189-EP2311842A2
5189-EP2314575A1
5189-EP2314576A1
5189-EP2314587A1
5189-EP2314588A1
5189-EP2315303A1
5189-EP2316452A1
5189-EP2316459A1
5189-EP2316470A2
5189-EP2316824A1
5189-EP2316832A1
5189-EP2316833A1
5189-EP2316836A1
5189-EP2316974A1
5189-EP2371811A2
5189-EP2371831A1
5189-EP2372017A1
5189-EP2372804A1
5189-EP2374454A1
5189-EP2378585A1
MolPort-001-738-532
46560-EP2275412A1
46560-EP2287158A1
46560-EP2287159A1
46560-EP2308871A1
46560-EP2311826A2
56185-EP2289892A1
56185-EP2298738A1
56185-EP2308871A1
Indole, 9CI, 8CI; N-(4-Methylbenzenesulfonyl)
SR-01000944736-1
Indole, puriss., >=98.5% (GC)
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
Microorganism:

Yes

IUPAC name1H-indole
SMILESC1=CC=C2C(=C1)C=CN2
InchiInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
FormulaC8H7N
PubChem ID798
Molweight117.151
LogP2.07
Atoms16
Bonds17
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationIndole indoles nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
254 °CPhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (1992) (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
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature: (1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.0122 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaEnterobacter Spp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaEscherichia ColiRegulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.Ryan and Dow JM, 2008
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaEscherichia Coli StrainsIt is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaKlebsiella Sp.It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaLoktanella Sp. Bio-204It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.Schulz and Dickschat, 2007
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
Fungi Aspergillus ClavatusSeifert and King 1982
FungiPleurotus CystidiosusnanaUsami et al., 2014
Fungi Puccinia PunctiformisConnick and French 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBurkholderia Andropogonis LMG 2129MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Colin/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50 LB, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli Strainsn/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella Sp.n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Aeruginosa PUPa3LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans B5aMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaShigella Flexnerin/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStenotrophomonas Rhizophilla Ep10-p69MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Aspergillus Clavatusno
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
Fungi Puccinia Punctiformisno


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


2-(1H-indol-3-yl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
Heteroauxinhexteroauxiniaa
Indolylacetate
Heteroauxine
Hexteroauxin
indoleacetate
3-Indoleaceticacid,stableisotopes
beta-Indolylacetate
Heteroauxin
Skatole carboxylate
beta-Indoleacetate
indoleacetic acid
Indolyacetic Acid
Indolylacetic acid
Rhizopin
SEOVTRFCIGRIMH-UHFFFAOYSA-N
3-Indolylessigsaeure
3-Indolylmethylcarboxylic acid
b-Indoleacetate
b-Indolylacetate
auxin
beta-Indoleacetic acid
beta-Indolylacetic acid
Skatole carboxylic acid
3-Indolylacetate
b-Indolylacetic acid
IAA
IAC
IES
omega-Skatole carboxylic acid
alpha-IAA
b-Indoleacetic acid
Kyselina 3-indolyloctova
Rhizopon A
beta-IAA
3-Indoleacetic acid
3-Indolylacetic acid
ACMC-1BFFU
Indole-3acetic acid
Indol-3-ylacetate
Indolyl-3-acetate
indole-3-acetate
3-(Carboxymethyl)indole
3-Iaa
PubChem2269
.beta.-Indoleacetic acid
.beta.-Indolylacetic acid
3-indole acetic acid
3-Indole-Acetic acid
3-indolyl-acetic acid
AC1L1A22
AC1Q750A
Indol-3-ylacetic acid
Indole 3-acetic acid
indole-3-acetic acid
indole-3-acetic aicd
Indolyl-3-acetic acid
KSC448A7N
.omega.-Skatole carboxylic acid
CHEMBL82411
indol-3-acetic acid
Indoleacetic acid (VAN)
NSC3787
RW1893
SCHEMBL26344
.alpha.-IAA
Acetic acid, indolyl-
Acid, 6
beta-Indole-3-acetic acid
CTK3E8076
HMDB00197
HMS560L01
I0022
ZINC83860
.beta.-IAA
1H-Indole-3-acetate
ACT03586
DB07950
Kyselina 3-indolyloctova [Czech]
RP23719
6U1S09C61L
bmse000177
C00954
CCRIS 1014
DSSTox_CID_738
HMS2269G24
HMS3604M04
Indole-3-acetic-t acid
(indol-3-yl)acetate
1H-indol-3-ylacetic acid
AC-2974
alpha-Indol-3-yl-acetic acid
BBL009348
BC202314
CG-0522
CS-6287
DTXSID5020738
HE001670
HE274540
HE400219
HTS001756
LS-7456
NSC 3787
NSC-3787
SBB017530
STK397461
SY003464
[3H]-IAA
1H-indol-3-acetic acid
1H-Indole 3-acetic acid
1H-Indole-3-acetic acid
2-indol-3-ylacetic acid
CHEBI:16411
I-1000
I-1040
M-6254
UNII-6U1S09C61L
2-(3-Indolyl)acetate
AB1001632
AJ-10656
AK-45237
AN-13429
ANW-38836
BR-45237
CCG-51070
DSSTox_GSID_20738
HY-18569
KB-77897
SC-07103
ST2413133
TL8005695
TRA0099915
(indol-3-yl)acetic acid
3-(Carboxymethyl)-1H-indole
3-Indoleacetic acid, 98%
3-Indoleacetic acid, 99%
3-Indoleacetic acid, plant cell culture tested, crystalline
ALBB-006264
BB_NC-0373
BDBM50201883
DSSTox_RID_75762
Maybridge1_006755
MFCD00005636
AI3-24131
DB-011566
Heteroauxin; IAA; Indolyl-3-acetic acid
KB-218952
KB-254407
KB-297106
RTR-022189
ST45025209
TR-022189
.beta.-Indole-3-acetic acid
2-(3-Indolyl)acetic acid
AKOS000119890
EPA Pesticide Chemical Code 128915
I10-0532
Oprea1_602123
3-Indole acetic acid (IAA)
3-Indoleacetic acid, PESTANAL(R), analytical standard
BB 0242380
EU-0099905
FT-0627215
FT-0679206
MLS001066408
MLS001331664
MLS001332399
MLS001332400
SMR000471855
WLN: T56 BMJ D1VQ
87-51-4
.alpha.-Indol-3-yl-acetic acid
(1H-Indol-3-yl)acetic acid
2-(indol-3-yl)ethanoic acid
AZ0001-0132
Indole-3-acetic acid (8CI)
Tox21_202284
Tox21_302731
F0722-8837
(1H-Indol-3-yl)-acetate
CAS-87-51-4
MCULE-9266736782
NCGC00247039-01
NCGC00247039-02
NCGC00256391-01
NCGC00259833-01
(1H-Indol-3-yl)-acetic acid
1H-INDOLE-3-ACETIC ACID,99+%
2-(1H-indol-3-yl)acetate
EINECS 201-748-2
30087-00-4
54692-39-6
SDCCGMLS-0066204.P001
1H-Indole-3-acetic acid (9CI)
2-(1H-Indol-3-yl)acetic acid
(1H-Indol-3-yl)acetic acid 98%
3-Indoleacetic acid, SAJ special grade, >=98.5%
MolPort-000-145-707
3-Indoleacetic acid, technical, >=95% (T)
2-(1H-indol-3-yl)-acetic acid
3-Indoleacetic acid, >=98.0% (T)
INDOLE-3-ACETIC ACID, [5-3H]
SR-01000596909-2
1H-Indole-3-acetic-a-t acid (9CI)
6305-45-9 (mono-hydrochloride salt)
1H-Indole-3-acetic acid, 9CI; N-Methoxy, nitrile
2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole
2338-19-4 (mono-potassium salt)
0A0524AE-D755-4E91-A73A-2AD867FE676A
InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13
Microorganism:

Yes

IUPAC name2-(1H-indol-3-yl)acetic acid
SMILESC1=CC=C2C(=C1)C(=CN2)CC(=O)O
InchiInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
FormulaC10H9NO2
PubChem ID802
Molweight175.187
LogP1.71
Atoms22
Bonds23
H-bond Acceptor2
H-bond Donor2
Chemical Classificationindoles nitrogen compounds carboxylic acids

mVOC Specific Details

MS-Links
MS-MS Spectrum 3569 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 321 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3579 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 12899
MS-MS Spectrum 20546
MS-MS Spectrum 3588 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Positive
MS-MS Spectrum 19573
MS-MS Spectrum 3572 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 3587 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3575 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 319 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3573 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 12901
MS-MS Spectrum 3578 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 19572
MS-MS Spectrum 320 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3571 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3589 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3586 - LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) Positive
MS-MS Spectrum 3576 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 19571
MS-MS Spectrum 3577 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 3574 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3570 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 12900
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPantoea Agglomerans Spp.Associated with plant growth promotion (especially root initiation and elongation)Sergeeva et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPantoea Agglomerans Spp.Dworkin and Foster minimal salts mediumEthyl-acetate extraction and HPLC