Acetoxyacetic acid
C₄H₆O₄·118.090 g/mol·CID 83766
IUPAC: 2-acetyloxyacetic acid
Also known as: 13831-30-6, Acetic acid, 2-(acetyloxy)-, YMD9TFB2PG, EINECS 237-541-9, NSC-72984 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
118.090g/mol
Exact Mass
118.026609Da
Monoisotopic Mass
118.026609Da
XLogP
-0.3
Polar Surface Area
63.6Ų
Complexity
107
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
4
Rotatable Bonds
3
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 118.1 g/mol
MW ≤ 500
✓ -0.3
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H314Causes severe skin burns and eye damageH318Causes serious eye damage
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₆O₄
butanedioic acid
CID 1110 · 118.1 g/mol
2-methylpropanedioic acid
CID 487 · 118.1 g/mol
2-formyloxyethyl formate
CID 12376 · 118.1 g/mol
dimethyl oxalate
CID 11120 · 118.1 g/mol
acetyl ethaneperoxoate
CID 8040 · 118.1 g/mol
4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 97944 · 118.1 g/mol
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487 · 122.1 g/mol
(3R,4R)-3,4-dihydroxyoxolan-2-one
CID 5325915 · 118.1 g/mol