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

CAS: 111-12-6 Cat. No.: M107624 Molecular Weight: 154.21 Beilstein Registry Number: 1756887 EC Number: 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

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/

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180687
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC#CC(=O)OC
• WGK Germany: 2
• RTECS: RI2735000
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.446
• Flash Point(°F): 192.2 °F
• Flash Point(°C): 89 °C
• Boil Point(°C): 217-220°C
• Molecular Weight: 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