Home > Compound List > Compound details
42522-59-8 molecular structure
click picture or here to close

2-(2H3)methylpropanedioic acid

ChemBase ID: 150142
Molecular Formular: C4H6O4
Molecular Mass: 118.08804
Monoisotopic Mass: 118.02660867
SMILES and InChIs

SMILES:
CC(C(=O)O)C(=O)O
Canonical SMILES:
CC(C(=O)O)C(=O)O
InChI:
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKey:
ZIYVHBGGAOATLY-UHFFFAOYSA-N

Cite this record

CBID:150142 http://www.chembase.cn/molecule-150142.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H3)methylpropanedioic acid
IUPAC Traditional name
2-(2H3)methylpropanedioic acid
Synonyms
Methyl-d3-propanedioic Acid
2-Methyl-d3-propanedioic Acid
1,1-Ethanedicarboxylic Acid-d3
Isosuccinic Acid-d3
NSC 2520-d3
Methylmalonic Acid-d3
Methyl-d3-malonic acid
2-Methyl-d3-propanedioic acid solution
Methyl-d3-malonic acid solution
甲基-d3-丙二酸
2-甲基-d3-缩苹果酸 溶液
甲基-d3-丙二酸 溶液
CAS Number
42522-59-8
EC Number
200-835-2
MDL Number
MFCD00144783
PubChem SID
24872550
162244304
24882052
PubChem CID
10820511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10820511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4752705  H Acceptors
H Donor LogD (pH = 5.5) -2.7650728 
LogD (pH = 7.4) -4.472135  Log P 0.21186902 
Molar Refractivity 23.5623 cm3 Polarizability 9.383458 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
133-135°C expand Show data source
134-136 °C(lit.) expand Show data source
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
20/22-36/37/38 expand Show data source
Safety Statements
16-36/37 expand Show data source
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H302 + H332-H319 expand Show data source
H302-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Concentration
1 mg/mL in acetonitrile expand Show data source
Grade
drug standard expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 121.05 by atom % calculation expand Show data source
Linear Formula
CD3CH(CO2)2 / H2O expand Show data source
CD3CH(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 490318 external link
Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - M318862 external link
An isotope labelled derivative of Methylmalonic Acid (M318860), binds with coenzyme A to form methylmalonyl-CoA, also a metabolic intermediate transformed to succinic acid (SA) by a vitamin B12-dependent catalytic step, and is broadly used as a clinical b

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pedersen, T., et al.: J. Chromatogr., B: Anal. Technol. Biomed. Life Sci., 879, 1502 (2011)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle