Basic information
- CAS
13831-30-6- Standard SMILES
CC(=O)OCC(=O)O- InChIKey
MLXDUYUQINCFFV-UHFFFAOYSA-N- Molecular formula
- C4H6O4
- Average molar mass
- 118.09 g/mol
- Monoisotopic mass
- 118.02660867
Names & identifiers
- Preferred name
- Acetoxyacetic acid
- IUPAC
- 2-acetyloxyacetic acid
- English name
- Acetoxyacetic acid
- Molecular formula
- C4H6O4
- Molecular weight
- 118.09
Names & synonyms
Acetoxyacetic acid13831-30-6Acetic acid, 2-(acetyloxy)-YMD9TFB2PGDTXSID60160578EINECS 237-541-9NSC-72984NSC 72984RefChem:552433DTXCID3083069237-541-92-acetoxyacetic acid
Show more names
Glycolic acid, acetateAcetoxyessigsureAcetoxuacetic acid2-AcetoxyaceticaciAcetylglycolic acidα-Acetoxyacetic Acid2-ACETOXY ACETIC ACID
2-acetyloxyacetic acidAcetic acid, (acetyloxy)-(Acetyloxy)acetic acid2-(acetyloxy)acetic acid2-acetoxyaceticacidacetoxy acetic acidMFCD00011551a-Acetoxyacetic Acid
Database identifiers
- CAS
13831-30-6- PubChem CID
- 83766
- DTXSID
DTXSID60160578- ChEMBL
CHEMBL2207139- UNII
- YMD9TFB2PG
- EC Number
- 237-541-9
- Nikkaji
- J81.687F
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 67 · 67-69 °C (lit.)
- Boiling point
- 141 · 141-142 °C/12 mmHg (lit.)
- Density
- 1.0887 · 1.0887 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 2.69 · 2.69±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- CAS DataBase Reference
- 13831 · 13831-30-6(CAS DataBase Reference)
- FDA UNII
- 9 TFB2PG · YMD9TFB2PG
- NIST Chemistry Reference
- Acetic acid, (acetyloxy)-(13831-30-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
UsesAcetoxyacetic acid was used in preparation of tert-butyl glycolate.
General DescriptionAcetoxyacetic acid is kinetically stable degradation product of oxidative degradation of 1,3-dialkylimidazolium ionic liquids in hydrogen peroxide/aceticacid aqueous medium assisted by ultrasonic chemical irradiation. It is an intermediate formed during reactions of manganic acetate in glacial acetic acid with benzene (100°C), chlorobenzene, or toluene.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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