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Ethyl but-3-ynoate

CAT: 0804-HY-W555014Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W555014Size:1 Each
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Description
Ethyl but-3-ynoate is a PROTAC linker that can be used in the synthesis of PROTACs.
CAS Number
53841-07-9
UNSPSC
12352211
Hazard Statement
H315, H319
Target
PROTAC Linkers
Related Pathways
PROTAC
Field of Research
Cancer
Purity
95.37
Smiles
O=C(OCC)CC#C
Molecular Formula
C6H8O2
Molecular Weight
112.13
Precautions
H315, H319
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Ethyl but-3-ynoate
CAS Number53841-07-9
PubChem CID11457675
IUPAC Nameethyl but-3-ynoate
Molecular FormulaC6H8O2
Molecular Weight112.13
XLogP0.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity118
SMILES
CCOC(=O)CC#C
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h1H,4-5H2,2H3
InChIKey
YUIKUBSCWKOQKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl but-3-ynoate
CAS: 53841-07-9
CID: 11457675
Formula: C6H8O2
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass112.052429494
Monoisotopic Mass112.052429494
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity118
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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