Ethyl 4-hydroxypent-2-ynoate

CAT: 0926-XCA03635-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-XCA03635-01Size:100 mg

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CAS Number

72036-35-2

MDL Number

MFCD20484443

Smiles

CCOC (=O) C#CC (C) O

Molecular Formula

C7H10O3

Molecular Weight

142.15 g/mol

Controlled

Chemical Information

2-Pentynoic acid, 4-hydroxy-, ethyl ester

CAS Number	72036-35-2
PubChem CID	11550028
IUPAC Name	ethyl 4-hydroxypent-2-ynoate
Molecular Formula	C7H10O3
Molecular Weight	142.15
XLogP	0.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	172

SMILES

CCOC(=O)C#CC(C)O

InChI

InChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h6,8H,3H2,1-2H3

InChIKey

UHUSKECRWHTFMW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72036-35-2

CID: 11550028

Formula: C7H10O3

MW: 142.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.15
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	142.062994177
Monoisotopic Mass	142.062994177
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	172
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
WDA41750-01	Ethyl 4-phenylbut-2-ynoate
KBA06645-01	Ethyl 4,4-dimethylpent-2-ynoate
HEA54002-01	Ethyl 2,2-dimethylpent-4-ynoate
NBA99601-01	Ethyl 3-hydroxypent-4-enoate
DCA84107	Ethyl but-3-ynoate
YEA84420-01	Ethyl 3-cyclopropylprop-2-ynoate
RBA65803-01	Ethyl 3-bromoprop-2-ynoate
BEA41311-01	Methyl 2-acetylpent-4-ynoate
SBA99800-01	Methyl 2-ethylpent-4-ynoate
GJC50900-01	Methyl 2-methylpent-4-ynoate