4-Pentynoic Acid Methyl Ester

CAT: 0024-sc-478893Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-478893Size:250 mg

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CAS Number

21565-82-2

Chemical Information

Methyl 4-pentynoate

CAS Number	21565-82-2
PubChem CID	543061
IUPAC Name	methyl pent-4-ynoate
Molecular Formula	C6H8O2
Molecular Weight	112.13
XLogP	0.6
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	118

SMILES

COC(=O)CCC#C

InChI

InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3

InChIKey

WCSNOLUUFIWIHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21565-82-2

CID: 543061

Formula: C6H8O2

MW: 112.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	112.13
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	112.052429494
Monoisotopic Mass	112.052429494
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	118
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-478886	3-Pentynoic Acid Methyl Ester
sc-477905	2-Pentynoic Acid Methyl Ester
sc-478898	4-Pentynoic Acid Ethyl Ester
sc-478890	3-Pentynoic Acid Methyl-d3 Ester
sc-478882	2-Pentynoic Acid Methyl-d3 Ester
sc-477624	4-Pentynoic Acid Ethyl Ester-d5
sc-479336	2-Phosphono-4-pentynoic Acid Triethyl Ester
sc-256820	4-Pentynoic acid
sc-478694	3-Pentynoic Acid Ethyl Ester
sc-478288	4-Pentenoic Acid Methyl-d3 Ester

Catalog	Name
433347-01	4-Pentynoic Acid Methyl Ester
433348-01	4-Pentynoic Acid Methyl Ester-d3
426586-01	3-Pentynoic Acid Methyl Ester
419053-01	2-Pentynoic Acid Methyl Ester
OR1097439-01	2-Pentynoic acid, 4,4-dimethyl-, methyl ester
NCA09341-01	4-Pentynoic Acid Ethyl Ester
ADC-L-084	4-pentynoic acid succinimidyl ester
463728-01	(R) -2-Amino-4-pentynoic acid, methyl ester
419054	2-Pentynoic Acid Methyl-d3 Ester
426587-01	3-Pentynoic Acid Methyl-d3 Ester