Methyl (S)-(-)-2-Isocyanato-4-methylvalerate - ≥98%(GC) , CAS No.39570-63-3

CAS: 39570-63-3 Cat. No.: M158066 Molecular Weight: 171.2 EC Number: 678-551-7

GRADE & PURITY ≥98%(GC)

Synonyms

UWFLIWPVRTVDNO-ZETCQYMHSA-N | I0467 | T72422 | methyl (2S)-2-isocyanato-4-methylpentanoate | AKOS006237894 | Methyl (S)-(-)-2-Isocyanato-4-methylvalerate | (S)-methyl 2-isocyanato-4-methylpentanoate | AKOS015853889 | Methyl (2S)-2-isocyanato-4-methylpenta

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

UWFLIWPVRTVDNO-ZETCQYMHSA-N | I0467 | T72422 | methyl (2S)-2-isocyanato-4-methylpentanoate | AKOS006237894 | Methyl (S)-(-)-2-Isocyanato-4-methylvalerate | (S)-methyl 2-isocyanato-4-methylpentanoate | AKOS015853889 | Methyl (2S)-2-isocyanato-4-methylpenta

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488196108
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196108
• Canonical Smiles: CC(C)CC(C(=O)OC)N=C=O
• IUPAC Name: methyl (2S)-2-isocyanato-4-methylpentanoate
• InChIKey: UWFLIWPVRTVDNO-ZETCQYMHSA-N
• INCHI: 1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)OC)N=C=O
• Molecular Weight: 171.2
• Reaxy-Rn: 2640261
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640261&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Leucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Leucine or derivatives - Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Sensitivity: Light sensitive;Moisture sensitive
• Refractive Index: 1.43
• Flash Point(°C): 69 °C
• Boil Point(°C): 74°C/5mmHg(lit.)
• Molecular Weight: 171.190 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 194.000
• 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: 1