3-Methylindole - CAS 83-34-1

Technical Data

IUPAC Name:	3-methyl-1H-indole
Description:	Skatole is a naturally occurring compound found in feces.
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CC1=CNC2=CC=CC=C12
InChI:	InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
InChI Key:	ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Boiling Point:	265-266 °C (755 mmHg)
Melting Point:	95-98 °C
Flash Point:	132°C
Purity:	95 %
Density:	1.11 g/cm³
Solubility:	6.8 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	White or slightly brown platelets
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00005627
LogP:	2.47630
Refractive Index:	1.5666 (100°C)
Stability:	Stable, but light-sensistive. Stench! Incompatible with strong oxidizing agents, strong acids, acid ahydrides, acid chlorides. Combustible.
Vapor Pressure:	0.0055 [mmHg]

GHS Hazard Statement:	H315 (89.61%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
31201936	20191001	Mono-methylindoles induce CYP1A genes and inhibit CYP1A1 enzyme activity in human hepatocytes and HepaRG cells	Toxicology letters
30599194	20190315	End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes	Toxicology letters
28571685	20170805	Activation of the aryl hydrocarbon receptor decreases rifampicin-induced CYP3A4 expression in primary human hepatocytes and HepaRG	Toxicology letters
23030395	20130101	Modeling the photodegradation of emerging contaminants in waters by UV radiation and UV/H2O2 system	Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
22980780	20121215	Quantitative determination of the boar taint compounds androstenone, skatole, indole, 3α-androstenol and 3β-androstenol in wild boars (Sus scrofa) reveals extremely low levels of the tryptophan-related degradation products	Food chemistry

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6