AG002POI

2486-02-4 | Benzoic acid, 3,4,5-trihydroxy-, 3-methylbutyl ester

AG002POI

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CAS Number	2486-02-4
Catalog Number	AG002POI(AGN-PC-0JLPGQ)
Chemical Name	Benzoic acid, 3,4,5-trihydroxy-, 3-methylbutyl ester
EC Number	219-626-2
IUPAC Name	3-methylbutyl 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C12H16O5/c1-7(2)3-4-17-12(16)8-5-9(13)11(15)10(14)6-8/h5-7,13-15H,3-4H2,1-2H3
InChI Key	YBMTWYWCLVMFFD-UHFFFAOYSA-N
MDL Number	MFCD00016431
Molecular Formula	C12H16O5
Molecular Weight	240.2524
SMILES	CC(CCOC(C1=CC(O)=C(C(O)=C1)O)=O)C
UNII	R0N2645G7I
Synonyms	ISOAMYL GALLATE, Gallic Acid Isoamyl Ester, 2486-02-4, Isopentyl gallate, 3-methylbutyl 3,4,5-trihydroxybenzoate, UNII-R0N2645G7I, YBMTWYWCLVMFFD-UHFFFAOYSA-N, R0N2645G7I, Benzoic acid, 3,4,5-trihydroxy-, 3-methylbutyl ester, iso-Amyl gallate, AC1L2P3V, AC1Q66IK, SCHEMBL65229, ACMC-2097b5, CTK1A1714, DTXSID50179558, Isopentyl 3,4,5-trihydroxybenzoate, ZINC1461351, EINECS 219-626-2, ANW-13743, MFCD00016431, AKOS003348717, Isopentyl 3,4,5-trihydroxybenzoate #, CJ-23578, TC-102487, G0012, C-52755, CID75596, AR-1F4410, 2564-04-7,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	240.1g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	240.255g/mol
Monoisotopic Mass	240.1g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	87A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312+P330-P501
UN Code

Certificate of Analysis

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