AG007C35

1087-26-9 | Benzoic acid, 3,4,5-trihydroxy-, hexyl ester

AG007C35

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CAS Number	1087-26-9
Catalog Number	AG007C35(AGN-PC-0MU8DK)
Chemical Name	Benzoic acid, 3,4,5-trihydroxy-, hexyl ester
IUPAC Name	hexyl 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C13H18O5/c1-2-3-4-5-6-18-13(17)9-7-10(14)12(16)11(15)8-9/h7-8,14-16H,2-6H2,1H3
InChI Key	DQHJNOHLEKVUHU-UHFFFAOYSA-N
MDL Number	MFCD00051936
Molecular Formula	C13H18O5
Molecular Weight	254.2790
SMILES	C(OCCCCCC)(=O)C1=CC(O)=C(O)C(O)=C1
Synonyms	Hexyl gallate, Hexyl 3,4,5-trihydroxybenzoate, 1087-26-9, Benzoic acid, 3,4,5-trihydroxy-, hexyl ester, Gallic acid hexyl ester, SCHEMBL36232, CHEMBL273804, CTK0G2647, DTXSID20431397, DQHJNOHLEKVUHU-UHFFFAOYSA-N, ZINC2510146, CID9831030,

Complexity	244
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	254.115g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	254.282g/mol
Monoisotopic Mass	254.115g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	87A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302-H317
Precuationary statements	P261-P264-P270-P272-P280-P301+P312-P302+P352-P330-P333+P313-P363-P403-P501
Siginal words

Certificate of Analysis

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