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3-Ethyl-1-pentyn-3-ol - 97%, high purity , CAS No.6285-06-9
Basic Description
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-
Specifications & Purity
≥97%
Product Description
Application：
3-Ethyl-1-pentyn-3-ol is used in agrochemical, pharmaceutical and dyestuff field .
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
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
Description
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.
Names and Identifiers
Pubchem Sid
504753094
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504753094
IUPAC Name
3-ethylpent-1-yn-3-ol
INCHI
InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
InChIKey
PUNRPAWKFTXZIW-UHFFFAOYSA-N
Smiles
CCC(CC)(C#C)O
Isomeric SMILES
CCC(CC)(C#C)O
UN Number
1987C
Molecular Weight
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Not miscible in water.
Flash Point(°F)
98.6 °F - closed cup
Flash Point(°C)
37 °C - closed cup
Boil Point(°C)
138-140℃ (lit.)
Molecular Weight
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
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C2311279