Methyl heptine carbonate - ≥98% , CAS No.111-12-6

CAS: 111-12-6 Cat. No.: M107624 Peso molecular: 154.21 Beilstein Registry Number: 1756887 Número EC: 203-836-6

GRADE & PURITY ≥98%

Synonyms

NSC 72098 | 2-Octynoic acid-methyl ester 1000 microg/mL in Acetonitrile | J-002525 | Methyl 2-octynate | CAS-111-12-6 | Methyloct-2-ynoate | Methyl heptyne carbonate | EN300-787196 | FEMA No. 2729 | MFCD00009530 | InChI=1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

NSC 72098 | 2-Octynoic acid-methyl ester 1000 microg/mL in Acetonitrile | J-002525 | Methyl 2-octynate | CAS-111-12-6 | Methyloct-2-ynoate | Methyl heptyne carbonate | EN300-787196 | FEMA No. 2729 | MFCD00009530 | InChI=1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180687
• Sonrisas canónicas: CCCCCC#CC(=O)OC
• IUPAC Name: methyl oct-2-ynoate
• InChIKey: FRLZQXRXIKQFNS-UHFFFAOYSA-N
• INCHI: 1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
• Isómeros SMILES: CCCCCC#CC(=O)OC
• WGK Alemania: 2
• RTECS: RI2735000
• Peso molecular: 154.21
• Beilstein: 1756887
• Reaxy-Rn: 1756887
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756887&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Ynoate esters Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.446
• Punto de inflamación (°F): 192.2 °F
• Punto de inflamación (°C): 89 °C
• Punto de ebullición (°C): 217-220°C
• Peso molecular: 154.210 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 154.099 Da
• Monoisotopic Mass: 154.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 170.000
• 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