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2583-25-7 molecular structure
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2-(prop-2-en-1-yl)propanedioic acid

ChemBase ID: 158278
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C=CCC(C(=O)O)C(=O)O
Canonical SMILES:
C=CCC(C(=O)O)C(=O)O
InChI:
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKey:
ZDZVKPXKLLLOOA-UHFFFAOYSA-N

Cite this record

CBID:158278 http://www.chembase.cn/molecule-158278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-2-en-1-yl)propanedioic acid
IUPAC Traditional name
2-allyl-malonic acid
Synonyms
Allylmalonic acid
烯丙基丙二酸
CAS Number
2583-25-7
EC Number
219-958-8
MDL Number
MFCD00014347
Beilstein Number
1766382
PubChem SID
24845898
162252414
PubChem CID
75748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4979165  H Acceptors
H Donor LogD (pH = 5.5) -2.1204882 
LogD (pH = 7.4) -3.5114346  Log P 0.79701835 
Molar Refractivity 32.8084 cm3 Polarizability 12.716628 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
102-105 °C expand Show data source
103-105°C 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
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
≥98.0% (T) expand Show data source
98+% expand Show data source
Linear Formula
CH2=CHCH2CH(COOH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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