Methyl But-3-Ynoate

CAT: 0127-OR1025389-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1025389-01Size:100 mg

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CAS Number

32804-66-3

Synonyms

Methyl but-3-ynoate

Purity

96%

Smiles

COC(=O)CC#C

Chemical Information

Methyl but-3-ynoate

CAS Number	32804-66-3
PubChem CID	534114
IUPAC Name	methyl but-3-ynoate
Molecular Formula	C5H6O2
Molecular Weight	98.10
XLogP	0.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	106

SMILES

COC(=O)CC#C

InChI

InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1H,4H2,2H3

InChIKey

JGEGAAGXXWDCOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 32804-66-3

CID: 534114

Formula: C5H6O2

MW: 98.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	98.10
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	98.036779430
Monoisotopic Mass	98.036779430
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	106
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
OR89638-01	Methyl but-2-ynoate
OR96740-01	Methyl 3-oxohept-6-ynoate
OR96290-01	Methyl hex-5-ynoate
OR72176-01	Methyl 2,2-dimethylbut-3-ynoate
OR1071451-01	Methyl hept-6-ynoate
OR0649-01	Methyl prop-2-ynoate
OR55646-01	Methyl pent-4-ynoate
OR28689-01	Methyl non-2-ynoate
OR1030862-01	Ethyl But-3-Ynoate
OR1042157-01	Methyl 2-aminopent-4-ynoate hydrochloride

Catalog	Name
TRC-M294963-500MG	Methyl But-3-ynoate
AEA33050	Methyl 3-oxohept-6-ynoate
AVD25905-01	Methyl 3-aminohex-5-ynoate hydrochloride
EIA45905-01	Methyl 3- (3-bromophenyl) prop-2-ynoate
SBA12227-01	Methyl 3- (4-bromophenyl) prop-2-ynoate
UDC35912-01	Methyl 3- (3,5-dichlorophenyl) prop-2-ynoate
MAC41479-01	Methyl 2-amino-2- (trifluoromethyl) but-3-ynoate
BEA41311-01	Methyl 2-acetylpent-4-ynoate
HRB04158-01	Methyl 3- (4-cyanophenyl) prop-2-ynoate
HTB73709-01	Methyl 2-hydroxy-2-methylbut-3-ynoate