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199926-38-0 molecular structure
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dihydroxybut-2-enedioic acid hydrate

ChemBase ID: 148555
Molecular Formular: C4H6O7
Molecular Mass: 166.08624
Monoisotopic Mass: 166.01135253
SMILES and InChIs

SMILES:
C(=C(\C(=O)O)/O)(/C(=O)O)\O.O
Canonical SMILES:
O/C(=C(\C(=O)O)/O)/C(=O)O.O
InChI:
InChI=1S/C4H4O6.H2O/c5-1(3(7)8)2(6)4(9)10;/h5-6H,(H,7,8)(H,9,10);1H2
InChIKey:
DDYHTXQJGPQZGN-UHFFFAOYSA-N

Cite this record

CBID:148555 http://www.chembase.cn/molecule-148555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydroxybut-2-enedioic acid hydrate
IUPAC Traditional name
dihydroxybut-2-enedioic acid hydrate
Synonyms
Dihydroxyfumaric acid hydrate
二羟基富马酸 水合物
CAS Number
199926-38-0
MDL Number
MFCD00149286
Beilstein Number
1724790
PubChem SID
24893359
162242730
PubChem CID
71311348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D113204 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4478421  H Acceptors
H Donor LogD (pH = 5.5) -6.211943 
LogD (pH = 7.4) -8.032619  Log P -1.0782297 
Molar Refractivity 28.5418 cm3 Polarizability 10.612632 Å3
Polar Surface Area 115.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4O6 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D113204 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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