3-Ethyl-1-pentyn-3-ol - ≥97% , CAS No.6285-06-9

CAS: 6285-06-9 Cat. No.: E472552 分子式: CH≡CC(OH)(CH₂CH₃)₂ 分子量: 112.17 Beilstein Registry Number: 1740944 EC番号: 228-512-1

GRADE & PURITY ≥97%

Synonyms

E0273 | AI3-23405 | MFCD00014392 | 3-Aethyl-pentin-(1)-ol-(3) [German] | Diethylethynylcarbinol | NSC 5588 | 3-hydroxy-3-ethyl-1-pentyne | 3-Pentanol, 3-ethynyl- | AKOS009156385 | AS-30242 | 1-PENTYN-3-OL, 3-ETHYL- | EINECS 228-512-1 | 3-Ethyl-1-pentyn-3-

Storage

Room temperature

概要

Application：

3-Ethyl-1-pentyn-3-ol is used in agrochemical, pharmaceutical and dyestuff field .

Specifications

同義語

E0273 | AI3-23405 | MFCD00014392 | 3-Aethyl-pentin-(1)-ol-(3) [German] | Diethylethynylcarbinol | NSC 5588 | 3-hydroxy-3-ethyl-1-pentyne | 3-Pentanol, 3-ethynyl- | AKOS009156385 | AS-30242 | 1-PENTYN-3-OL, 3-ETHYL- | EINECS 228-512-1 | 3-Ethyl-1-pentyn-3-

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

パブケム・シド

504753094

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504753094

カノニカル・スマイル

CCC(CC)(C#C)O

IUPAC Name

3-ethylpent-1-yn-3-ol

InChIKey

PUNRPAWKFTXZIW-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3

異性体SMILES

CCC(CC)(C#C)O

UN番号

1987C

分子量

112.17

Beilstein

1740944

Reaxy-Rn

1740944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Not miscible in water.
• 引火点（°F）: 98.6 °F - closed cup
• 引火点（°C）: 37 °C - closed cup
• 沸点（°C）: 138-140℃ (lit.)
• 分子量: 112.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6285-06-9, the molecular formula is C7H12O, and the molecular weight is 112.17 g/mol. InChIKey PUNRPAWKFTXZIW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.