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3641-51-8 molecular structure
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(2R)-2-methylbutanedioic acid

ChemBase ID: 147625
Molecular Formular: C5H8O4
Molecular Mass: 132.11462
Monoisotopic Mass: 132.04225874
SMILES and InChIs

SMILES:
C[C@H](CC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C[C@H](C(=O)O)C
InChI:
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1
InChIKey:
WXUAQHNMJWJLTG-GSVOUGTGSA-N

Cite this record

CBID:147625 http://www.chembase.cn/molecule-147625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-methylbutanedioic acid
IUPAC Traditional name
(2R)-2-methylbutanedioic acid
Synonyms
(R)-(+)-Methylsuccinic acid
(R)-(+)-甲基丁二酸
CAS Number
3641-51-8
MDL Number
MFCD00209602
PubChem SID
162241812
24866014
PubChem CID
77983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
415596 external link Add to cart Please log in.
Data Source Data ID
PubChem 77983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9897993  H Acceptors
H Donor LogD (pH = 5.5) -1.6325343 
LogD (pH = 7.4) -4.8449373  Log P 0.14450331 
Molar Refractivity 28.1115 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
110-115 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +8.0°, c = 5 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
HO2CCH2CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415596 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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