1-Chloro-6,6-dimethyl-2-hepten-4-yne, cis + trans - ≥90% , CAS No.126764-17-8

CAS: 126764-17-8 Cat. No.: C119592 Molecular Weight: 156.65 EC Number: 700-081-9,603-158-4,608-241-9,928-138-5

GRADE & PURITY ≥90%

Synonyms

SCHEMBL2768857 | YNOGYQAEJGADFJ-RXMQYKEDSA-N | 1-Chloro-6,6-dimethyl-2-heptene-4-yne | AS-13197 | 1-chloro-6,6-dimethylhept-2-en-4-yne | TRANS-1-CHLORO-6,6-DIMETHYL-2-HEPTENE-4-YNE | (2E)-1-chloro-6,6-dimethylhept-2-en-4-yne | 8-Methyl-4-oxo-4H-pyrido[1,2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL2768857 | YNOGYQAEJGADFJ-RXMQYKEDSA-N | 1-Chloro-6, 6-dimethyl-2-heptene-4-yne | AS-13197 | 1-chloro-6, 6-dimethylhept-2-en-4-yne | TRANS-1-CHLORO-6, 6-DIMETHYL-2-HEPTENE-4-YNE | (2E)-1-chloro-6, 6-dimethylhept-2-en-4-yne | 8-Methyl-4-oxo-4H-pyrido[1, 2

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504766366
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766366
• Canonical Smiles: CC(C)(C)C#CC=CCCl
• IUPAC Name: (E)-1-chloro-6,6-dimethylhept-2-en-4-yne
• InChIKey: ZIXABMZBMHDFEZ-GQCTYLIASA-N
• INCHI: 1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
• Isomeric SMILES: CC(C)(C)C#C/C=C/CCl
• Alternate CAS: 287471-30-1,126764-17-8
• Molecular Weight: 156.65
• Reaxy-Rn: 11723053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11723053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• 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

• Refractive Index: 1.485
• Molecular Weight: 156.650 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 156.071 Da
• Monoisotopic Mass: 156.071 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1