Methyl (S)-(-)-2-Isocyanato-3-methylbutyrate - ≥98%(GC) , CAS No.30293-86-8

CAS: 30293-86-8 Cat. No.: M158063 Molecular Weight: 157.17 EC Number: 624-876-4

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS015855463 | Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)- | SCHEMBL733523 | EN300-1458638 | JCVZXXSBCISMLJ-LURJTMIESA-N | (S)-2-isocyanato-3-methylbutanoic acid methyl ester | (S)-2-isocyanato-3-methyl butyric acid methyl ester | Methyl (

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015855463 | Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)- | SCHEMBL733523 | EN300-1458638 | JCVZXXSBCISMLJ-LURJTMIESA-N | (S)-2-isocyanato-3-methylbutanoic acid methyl ester | (S)-2-isocyanato-3-methyl butyric acid methyl ester | Methyl (

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)OC)N=C=O
• IUPAC Name: methyl (2S)-2-isocyanato-3-methylbutanoate
• InChIKey: JCVZXXSBCISMLJ-LURJTMIESA-N
• INCHI: 1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)OC)N=C=O
• WGK Germany: 3
• Molecular Weight: 157.17
• Reaxy-Rn: 2085548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2085548&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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Valine and derivatives 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: Alpha-amino acid ester - Valine or derivatives - 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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: Moisture sensitive
• Refractive Index: 1.4250 to 1.4290
• Specific Rotation[α]: -18.0 to -23.0 deg(neat)
• Flash Point(°F): 78°C
• Flash Point(°C): 78°C
• Boil Point(°C): 76°C/9mmHg
• Molecular Weight: 157.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 157.074 Da
• Monoisotopic Mass: 157.074 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 182.000
• 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