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Hexyl gallate

CAT: 0926-FH70971-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FH70971-02Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1087-26-9
Synonyms
N-Hexyl 3,4,5-trihydroxybenzoate
MDL Number
MFCD00051936
Smiles
CCCCCCOC (=O) C1=CC (=C (C (=C1) O) O) O
Molecular Formula
C13H18O5
Molecular Weight
254.28 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Hexyl gallate
CAS Number1087-26-9
PubChem CID9831030
IUPAC Namehexyl 3,4,5-trihydroxybenzoate
Molecular FormulaC13H18O5
Molecular Weight254.28
XLogP3.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count18
Formal Charge0
Complexity244
SMILES
CCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
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
InChIKey
DQHJNOHLEKVUHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexyl gallate
CAS: 1087-26-9
CID: 9831030
Formula: C13H18O5
MW: 254.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.28
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass254.11542367
Monoisotopic Mass254.11542367
Topological Polar Surface Area87 Ų
Heavy Atom Count18
Formal Charge0
Complexity244
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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