2-Methyl-5-(2-Methyl-2-Propanyl)-1-[2-(Methylsulfanyl)Ethyl]-1H-Pyrrole-3-Carboxylic Acid
[CAS# 306936-21-0]

Identification

• Name: 2-Methyl-5-(2-Methyl-2-Propanyl)-1-[2-(Methylsulfanyl)Ethyl]-1H-Pyrrole-3-Carboxylic Acid
• Synonyms: 1H-PYRROLE-3-CARBOXYLICACID, 5-(1,1-DIMETHYLETHYL)-2-METHYL-1-[2-(METHYLTHIO)ETHYL]-; 5-(tert-butyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylicacid; 5-tert-Butyl-2-methyl-1-(2-methylthioethyl)pyrrole-3-carboxylic acid
• Molecular Formula: C₁₃H₂₁NO₂S
• Molecular Weight: 255.38
• CAS Registry Number: 306936-21-0
• SMILES: CC1=C(C=C(N1CCSC)C(C)(C)C)C(=O)O
• InChI: 1S/C13H21NO2S/c1-9-10(12(15)16)8-11(13(2,3)4)14(9)6-7-17-5/h8H,6-7H2,1-5H3,(H,15,16)
• InChIKey: AUUYXQMZFYTWIL-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 207-210°C (Expl.)
• Boiling point: 395.9±42.0°C at 760 mmHg (Cal.)
• Flash point: 193.2±27.9°C (Cal.)
• Refractive index: 1.535 (Cal.)

Safety Data

• Safety Description: Irritant