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a-Acetoxyacetic Acid

CAT: 0572-TRC-A164120-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A164120-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13831-30-6
Synonyms
2-(Acetyloxy)acetic Acid; (Acetyloxy)acetic Acid; Glycolic Acid Acetate; 2-Hydroxyacetic Acid Acetate; Acetoxyacetic Acid; Acetylglycolic Acid; NSC 72984; O-Acetylglycolic Acid
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3261; Packing Group: II
Smiles
CC(=O)OCC(=O)O
Molecular Formula
C4 H6 O4
Molecular Weight
118.09
InChI
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
Additionnal Information
IUPAC name: 2-acetyloxyacetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Acetoxyacetic acid
CAS Number13831-30-6
PubChem CID83766
IUPAC Name2-acetyloxyacetic acid
Molecular FormulaC4H6O4
Molecular Weight118.09
XLogP-0.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity107
SMILES
CC(=O)OCC(=O)O
InChI
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
InChIKey
MLXDUYUQINCFFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetoxyacetic acid
CAS: 13831-30-6
CID: 83766
Formula: C4H6O4
MW: 118.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.09
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass118.02660867
Monoisotopic Mass118.02660867
Topological Polar Surface Area63.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity107
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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