Home > Compound List > Compound details
13831-30-6 molecular structure
click picture or here to close

2-(acetyloxy)acetic acid

ChemBase ID: 150865
Molecular Formular: C4H6O4
Molecular Mass: 118.08804
Monoisotopic Mass: 118.02660867
SMILES and InChIs

SMILES:
CC(=O)OCC(=O)O
Canonical 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

Cite this record

CBID:150865 http://www.chembase.cn/molecule-150865.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetyloxy)acetic acid
IUPAC Traditional name
acetoxyacetic acid
Synonyms
Acetoxyacetic acid
2-Acetoxyacetic acid
(acetyloxy)acetic acid
乙酰氧基乙酸
CAS Number
13831-30-6
EC Number
237-541-9
MDL Number
MFCD00011551
PubChem SID
162245025
24858247
PubChem CID
83766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.446607  H Acceptors
H Donor LogD (pH = 5.5) -2.6424105 
LogD (pH = 7.4) -3.9901233  Log P -0.59946835 
Molar Refractivity 23.4974 cm3 Polarizability 9.602581 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
67-69 °C(lit.) expand Show data source
Boiling Point
141-142 °C/12 mmHg(lit.) expand Show data source
Hydrophobicity(logP)
-0.177 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Linear Formula
CH3CO2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 302341 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle