AG0001NA

100330-50-5 | 6-Heptynoic acid, 3-oxo-, methyl ester

AG0001NA

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CAS Number	100330-50-5
Catalog Number	AG0001NA(AGN-PC-0N30YT)
Chemical Name	6-Heptynoic acid, 3-oxo-, methyl ester
IUPAC Name	methyl 3-oxohept-6-ynoate
InChI	InChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3
InChI Key	HSZWYTRZAPFGTG-UHFFFAOYSA-N
MDL Number	MFCD24688654
Molecular Formula	C8H10O3
Molecular Weight	154.1632
SMILES	C#CCCC(=O)CC(=O)OC
Synonyms	Methyl 3-oxohept-6-ynoate, 100330-50-5, 6-Heptynoic acid, 3-oxo-, methyl ester, ACMC-20m3dl, SCHEMBL12561231, CTK0G8930, DTXSID50438470, BCP18059, 3-Oxo-6-heptynoic acid methyl ester, MFCD24688654, ZINC39184691, AKOS030229899, CS-0038476, FT-0726590, 3-oxo-hept-6-ynoic acid methyl ester, CID10351886,

Complexity	197
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	154.063g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	154.165g/mol
Monoisotopic Mass	154.063g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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