AG003N1U

104954-58-7 | 6-Acetoxy-n-caproic acid methyl ester

AG003N1U

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CAS Number	104954-58-7
Catalog Number	AG003N1U(AGN-PC-0MWOUS)
Chemical Name	6-Acetoxy-n-caproic acid methyl ester
IUPAC Name	methyl 6-acetyloxyhexanoate
InChI	InChI=1S/C9H16O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-7H2,1-2H3
InChI Key	MFIRVMDIUPRJDB-UHFFFAOYSA-N
MDL Number	MFCD00082930
Molecular Formula	C9H16O4
Molecular Weight	188.2209
SMILES	O=C(OC)CCCCCOC(C)=O
Synonyms	Methyl 6-Acetoxyhexanoate, 104954-58-7, 6-Acetoxy-n-caproic acid methyl ester, 6-Acetoxyhexanoic Acid Methyl Ester, Methyl6-Acetoxyhexanoate, ACMC-2098ea, SCHEMBL3502675, CTK8A9092, DTXSID00433617, KS-000014QE, ZINC2572230, ANW-15152, MFCD00082930, VZ30618, LS-75181, TC-103897, FT-0642579, Hexanoic acid,6-(acetyloxy)-, methyl ester, Methyl 6-acetyloxyhexanoate, CID9979616, A1349,

Complexity	165
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	188.105g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	188.223g/mol
Monoisotopic Mass	188.105g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

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