Name: 3-ethynyloxetan-3-ol - ≥97% , CAS No.1352492-38-6
SKU: E173500
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Klasse	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
Direct Parent	Ynones
Alternative Parents	Tertiary alcohols Oxetanes Oxacyclic compounds Dialkyl ethers Acetylides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Ynone - Tertiary alcohol - Oxetane - Acetylide - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Alcohol - Aliphatic heteromonocyclic compound
Beschreibung	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
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

3D-Struktur

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemische und physikalische Eigenschaften

Molekulargewicht	98.100 g/mol
XLogP3	-0.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	98.0368 Da
Monoisotopic Mass	98.0368 Da
Topological Polar Surface Area	29.500 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	115.000
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

Lösungsrechner

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Bewertungen

Kanonisches Lächeln	C#CC1(COC1)O
IUPAC Name	3-ethynyloxetan-3-ol
InChIKey	VDKFNBYHNNAJBC-UHFFFAOYSA-N
INCHI	1S/C5H6O2/c1-2-5(6)3-7-4-5/h1,6H,3-4H2
Isomere SMILES	C#CC1(COC1)O
Molekulargewicht	98.101
Reaxy-Rn	23761114
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23761114&ln=

3-ethynyloxetan-3-ol - ≥97% , CAS No.1352492-38-6

Specifications