3-methyl-1H-indole

• ChemBase ID: 70465
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: [nH]1cc(c2ccccc12)C
• Canonical SMILES: Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
• InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole
• IUPAC Traditional name: tryptophan side-chain; scatole
• Synonyms: 3-Methylindole; 3-Methylindole; Skatole; 3-Methyl-1H-indole; 3-Methylindole; Skatole; β-Methylindole; Scatole; Skatol; NSC 122024; 3-甲基吲哚; 粪臭素; 3-甲基吲哚

Database IDs

• CAS Number: 83-34-1
• EC Number: 201-471-7
• MDL Number: MFCD00005627
• Beilstein Number: 111296
• PubChem SID: 162036181; 24901433; 24896981
• PubChem CID: 6736
• FEMA ID: 3019
• Council of Europe Number: 493
• Flavis Number: 14.004

CALCULATED PROPERTIES

• Acid pKa: 17.483128
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• Molar Refractivity: 42.1857 cm^3
• Polarizability: 17.426254 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-97 °C(lit.); 95-96 °C; 95-96°C
• Boiling Point: 265-266 °C(lit.); 265-266°C @ 755 mm
• Flash Point: 132 °C; 269.6 °F
• Organoleptic: jasmine; animal

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: NM0350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥98%; 95+%; 98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H9N

DETAILS

MP Biomedicals - 05213502

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151658

Crystalline
Purity: ~99%

Sigma Aldrich - M51458

Packaging
5, 25, 100 g in poly bottle

Sigma Aldrich - W301912

Packaging
1 kg in poly bottle
1 sample in glass bottle
100, 500 g in poly bottle
5 kg in poly drum

Sigma Aldrich - W301906

Packaging
Packaged in glass bottles

Toronto Research Chemicals - M313470

A naturally abundant pneumotoxin, found primarily in mammalian feces providing its strong fecal odor. In lower concentrations however, the compound has a pleasent aroma, giving orange blossoms and jasmine their pleasing scent. It is often a component of

REFERENCES

• Sollner, K., et al.: J. Agric. Food Chem.,
• Nakashima, T., et al.: Biol. Pharm. Bull., 32, 832 (2009)
• Xu, H., et al.: Chem. Pharm. Bull., 57, 321 (2009)
• Bodoor, K., et al.: J. Med. Chem., 52, 3753 (2009)
• Naskar, S., et al.: J. Chem. Res., 3, 174 (2009)