3,5-Dimethyl-1-hexyn-3-ol - ≥98%(GC) , CAS No.107-54-0

CAS: 107-54-0 Cat. No.: D123205 Formula: (CH₃)₂CHCH₂C(CH₃)(OH)C≡CH Peso molecolare: 126.2 Numero EC: 203-500-9

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 203-500-9 | 3,5-Dimethyl-1-hexyn-3-ol | UNII-Q988C9BDWK | 1-HEXYN-3-OL, 3,5-DIMETHYL- | Surfynol 61 | dimethylhexynol | DTXSID6041472 | 3,5-Dimethylhex-1-yn-3-ol | dimethyl hexynol | Surfynol | Surfynol (VAN) | Q988C9BDWK | NSC-978 | Hexynol, dimet

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

EINECS 203-500-9 | 3,5-Dimethyl-1-hexyn-3-ol | UNII-Q988C9BDWK | 1-HEXYN-3-OL, 3,5-DIMETHYL- | Surfynol 61 | dimethylhexynol | DTXSID6041472 | 3,5-Dimethylhex-1-yn-3-ol | dimethyl hexynol | Surfynol | Surfynol (VAN) | Q988C9BDWK | NSC-978 | Hexynol, dimet

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 488183426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183426
• Sorrisi canonici: CC(C)CC(C)(C#C)O
• IUPAC Name: 3,5-dimethylhex-1-yn-3-ol
• InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N
• INCHI: 1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
• Isomeri SMILES: CC(C)CC(C)(C#C)O
• WGK Germania: 3
• Peso molecolare: 126.2
• Reaxy-Rn: 1720735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720735&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Ynones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Ynones
• Alternative Parents: Tertiary alcohols Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ynone - Tertiary alcohol - Acetylide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
• 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.434
• Punto di infiammabilità (°F): 111.2 °F
• Punto di infiammabilità (°C): 44℃
• Punto di ebollizione (°C): 150°C
• Peso molecolare: 126.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Riferimenti

1. Jia-Kai Wu, Kai-Wen Zheng, Xing-Cheng Nie, Huang-Rong Ge, Qiong-Yan Wang, Jun-Ting Xu.  (2022)  Promoters for Improved Adhesion Strength between Addition-Cured Liquid Silicone Rubber and Low-Melting-Point Thermoplastic Polyurethanes.  Materials,  15  (3): (991).  [PMID:35160935] [10.3390/ma15030991]