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28991-95-9

Basic Information
CAS No.: 28991-95-9
Name: 4-TERT-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER
Article Data: 4
Molecular Structure:
Molecular Structure of 28991-95-9 (4-TERT-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER)
Formula: C13H21NO2
Molecular Weight: 223.315
Synonyms: Pyrrole-2-carboxylicacid, 4-tert-butyl-3,5-dimethyl-, ethyl ester (8CI);Ethyl 4-tert-butyl-3,5-dimethylpyrrole-2-carboxylate;4-tert-Butyl-3,5-dimethyl-1H-pyrrole-2-carboxylic;
Density: 1.009g/cm3
Melting Point: ~220?°C
Boiling Point: 320.051°C at 760 mmHg
Flash Point: 147.362°C
Hazard Symbols: Xi
Risk Codes: R36/37/38
PSA: 42.09000
LogP: 3.10570
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Specification

The CAS register number of 1H-Pyrrole-2-carboxylicacid, 4-(1,1-dimethylethyl)-3,5-dimethyl-, ethyl ester is 28991-95-9. It also can be called as 4-tert-Butyl-3,5-dimethyl-1H-pyrrole-2-carboxylic and the IUPAC name about this chemical is ethyl 4-tert-butyl-3,5-dimethyl-3H-pyrrole-2-carboxylate. The molecular formula about this chemical is C13H21NO2 and the molecular weight is 223.31.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 4-(1,1-dimethylethyl)-3,5-dimethyl-, ethyl ester are: (1)Topological Polar Surface Area: 38.7; (2)Heavy Atom Count: 16; (3)Complexity: 359; (4)Undefined Atom StereoCenter Count: 1; (5)Covalently-Bonded Unit Count: 1; (6)Feature 3D Acceptor Count: 2; (7)Feature 3D Hydrophobe Count: 1; (8)Feature 3D Ring Count: 1; (9)Effective Rotor Count: 4.2; (10)Conformer Sampling RMSD: 0.6; (11)CID Conformer Count: 25.

When you are using this chemical, please be cautious about it as the following:
If you store and use this chemical according the rule, it will not be decomposed. Please ensure that the workshop is well ventilated or equipped with exhaust device. If you want to store it, you should keep the container tightly sealed in dry, cool places.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=NC(=C(C1C)C(C)(C)C)C
(2)InChI: InChI=1S/C13H21NO2/c1-7-16-12(15)11-8(2)10(9(3)14-11)13(4,5)6/h8H,7H2,1-6H3
(3)InChIKey: AOYNSXFLMSAALP-UHFFFAOYSA-N