1-Butyl-3-Methylimidazolium (L)-Lactate - ≥98% , CAS No.878132-20-8

CAS: 878132-20-8 Cat. No.: B304821 Molecular Weight: 228.29

GRADE & PURITY ≥98%

Synonyms

1-BUTYL-3-METHYLIMIDAZOLIUM (L)-LACTATE | DTXSID301044521 | 1-Butyl-3-methylimidazolium(l)-lactate | 1-butyl-3-methylimidazolium l-lactate | 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate | 1-Butyl-3-methyl-1H-imidazol-3-ium (S)-2-hydroxypropanoa

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

1-BUTYL-3-METHYLIMIDAZOLIUM (L)-LACTATE | DTXSID301044521 | 1-Butyl-3-methylimidazolium(l)-lactate | 1-butyl-3-methylimidazolium l-lactate | 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate | 1-Butyl-3-methyl-1H-imidazol-3-ium (S)-2-hydroxypropanoa

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192517
• Canonical Smiles: CCCCN1C=C[N+](=C1)C.CC(C(=O)[O-])O
• IUPAC Name: 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
• InChIKey: CYFFKUDZLZREEX-WNQIDUERSA-M
• INCHI: 1S/C8H15N2.C3H6O3/c1-3-4-5-10-7-6-9(2)8-10;1-2(4)3(5)6/h6-8H,3-5H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
• Isomeric SMILES: CCCCN1C=C[N+](=C1)C.C[C@@H](C(=O)[O-])O
• Molecular Weight: 228.29
• Reaxy-Rn: 14356798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14356798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-substituted imidazole - Heteroaromatic compound - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 228.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.147 Da
• Monoisotopic Mass: 228.147 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3