Home > Compound List > Compound details
601-75-2 molecular structure
click picture or here to close

2-ethylpropanedioic acid

ChemBase ID: 123317
Molecular Formular: C5H8O4
Molecular Mass: 132.11462
Monoisotopic Mass: 132.04225874
SMILES and InChIs

SMILES:
C(C(=O)O)(C(=O)O)CC
Canonical SMILES:
CCC(C(=O)O)C(=O)O
InChI:
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKey:
UKFXDFUAPNAMPJ-UHFFFAOYSA-N

Cite this record

CBID:123317 http://www.chembase.cn/molecule-123317.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylpropanedioic acid
IUPAC Traditional name
ethylmalonic acid
Synonyms
2-ethylmalonic acid
Ethylmalonic acid
乙基丙二酸
CAS Number
601-75-2
EC Number
210-007-2
MDL Number
MFCD00002668
Beilstein Number
774334
PubChem SID
24846585
162217670
24845710
PubChem CID
11756

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4959636  H Acceptors
H Donor LogD (pH = 5.5) -2.2692916 
LogD (pH = 7.4) -3.7349598  Log P 0.6564377 
Molar Refractivity 28.1633 cm3 Polarizability 11.171219 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-114 °C expand Show data source
112-114 °C(lit.) expand Show data source
112-114°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C2H5CH(COOH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 102687 external link
Packaging
5, 50 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