trans-4-Methylcyclohexyl Isocyanate - ≥98%(GC) , CAS No.32175-00-1

CAS: 32175-00-1 Cat. No.: M140073 Molecular Weight: 139.2 EC Number: 608-715-5

GRADE & PURITY ≥98%(GC)

Synonyms

(1-ethoxycyclopropoxy)-trimethylsilane | SWSXEZOUBBVKCO-ZKCHVHJHSA-N | AB04647 | (1r,4r)-1-isocyanato-4-methylcyclohexane | FT-0639009 | trans-1-Isocyanato-4-methylcyclohexane | trans-4-methylcyclohexyl isocyanate | trans-4-Methyl-cyclohexyl isocyanate |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1-ethoxycyclopropoxy)-trimethylsilane | SWSXEZOUBBVKCO-ZKCHVHJHSA-N | AB04647 | (1r, 4r)-1-isocyanato-4-methylcyclohexane | FT-0639009 | trans-1-Isocyanato-4-methylcyclohexane | trans-4-methylcyclohexyl isocyanate | trans-4-Methyl-cyclohexyl isocyanate |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504766402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766402
• Canonical Smiles: CC1CCC(CC1)N=C=O
• IUPAC Name: 1-isocyanato-4-methylcyclohexane
• InChIKey: SWSXEZOUBBVKCO-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3
• Isomeric SMILES: CC1CCC(CC1)N=C=O
• Molecular Weight: 139.2
• Reaxy-Rn: 878661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878661&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

• Boil Point(°C): 65°C/6mmHg
• Molecular Weight: 139.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.1 Da
• Monoisotopic Mass: 139.1 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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