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Protocatechuic Acid Diacetate

CAT: 0572-TRC-P838890-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P838890-1GSize:1 g
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CAS Number
58534-64-8
Synonyms
3,4-Diacetoxybenzoic Acid; 3,4-Bis(acetyloxy)benzoic Acid
Hazard Statement
No Data Available
Smiles
O=C(C1=CC=C(C(OC(C)=O)=C1)OC(C)=O)O
Molecular Formula
C11H10O6
Molecular Weight
238.19
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
Additionnal Information
IUPAC name: 3,4-diacetoxybenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Bis(acetyloxy)benzoic acid
CAS Number58534-64-8
PubChem CID94097
IUPAC Name3,4-diacetyloxybenzoic acid
Molecular FormulaC11H10O6
Molecular Weight238.19
XLogP1.2
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity324
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)O)OC(=O)C
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKey
FJVSTYFZOUSZCS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Bis(acetyloxy)benzoic acid
CAS: 58534-64-8
CID: 94097
Formula: C11H10O6
MW: 238.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.19
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass238.04773803
Monoisotopic Mass238.04773803
Topological Polar Surface Area89.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity324
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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Alternative Products

CatalogName
463146-01Protocatechuic Acid Diacetate
HY-N0294-01Protocatechuic acid
371856Protocatechuic acid discontinued
HY-N0294S1Protocatechuic acid-13C7
AR-B06683-01Protocatechuic Acid-13C
HY-N0294R-01Protocatechuic acid (Standard)

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