2-Acetoxyacetic acid

CAT: 0127-OR95768-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR95768-01Size:250 mg

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CAS Number

13831-30-6

MDL Number

MFCD00011551

Purity

97%

Smiles

CC(=O)OCC(=O)O

Chemical Information

Acetoxyacetic acid

CAS Number	13831-30-6
PubChem CID	83766
IUPAC Name	2-acetyloxyacetic acid
Molecular Formula	C4H6O4
Molecular Weight	118.09
XLogP	-0.3
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	107

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

CAS: 13831-30-6

CID: 83766

Formula: C4H6O4

MW: 118.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	118.09
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	118.02660867
Monoisotopic Mass	118.02660867
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	107
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
BUP21250-01	Acetoacetic acid
BUP04533-01	Acetoacetic acid sodium salt
BUP06209-01	Acetoacetic acid lithium salt
PC1007558-01	2- (2-Pyridyloxy) acetic acid;2,2,2-trifluoroacetic acid
OR1043735-01	2,2-Dichloropropionic acid
OR1050972-01	2,2-Dibenzylmalonic acid
BUP19347	2,2-Dihydroxyacetic acid
OR93765-01	2,2-Diphenylpentanoic acid
OR1064950-01	2,2'-Disulfanediyldiethanesulfonic acid
OR1033730-01	2,2-Dimethoxyacetic acid

Catalog	Name
HY-W102363-01	2-Acetoxyacetic acid
GTR19254777	Acetoxyacetic acid
TRC-A164120-1G	a-Acetoxyacetic Acid
167149	α-Acetoxyacetic Acid
TRC-A164120-10MG	Alpha-Acetoxyacetic Acid
A04950-01	Acetoxyacetic acid 99%
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
M2952-60	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)