Isoamyl gallate

CAT: 0024-sc-487151Size: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-487151Size:25 g

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CAS Number

2486-02-4

Chemical Information

Isoamyl gallate

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CAS Number	2486-02-4
PubChem CID	75596
IUPAC Name	3-methylbutyl 3,4,5-trihydroxybenzoate
Molecular Formula	C12H16O5
Molecular Weight	240.25
XLogP	2.8
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	17
Formal Charge	0
Complexity	241

SMILES

CC(C)CCOC(=O)C1=CC(=C(C(=C1)O)O)O

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

InChIKey

YBMTWYWCLVMFFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2486-02-4

CID: 75596

Formula: C12H16O5

MW: 240.25

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	240.25
XLogP3	2.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	240.09977361
Monoisotopic Mass	240.09977361
Topological Polar Surface Area	87 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	241
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
FI71176-01	Isoamyl gallate
DD1261	Dodecyl gallate (Lauryl gallate)
FI159266-01	Isoamyl acetate
FI106434-01	Isoamyl nitrite
HY-W127542	Isoamyl laurate
HY-W015482	Isoamyl butyrate
281008-01	Isoamyl Acetoacetate
JH913600	ISOAMYL HEXANOATE
40970000-3	Isoamyl Alcohol
MBS5802197	Isoamyl decanoate