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18996-35-5 molecular structure
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sodium 3,4-dicarboxy-3-hydroxybutanoate

ChemBase ID: 151193
Molecular Formular: C6H7NaO7
Molecular Mass: 214.10535
Monoisotopic Mass: 214.00894685
SMILES and InChIs

SMILES:
C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[Na+]
Canonical SMILES:
[O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[Na+]
InChI:
InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1
InChIKey:
HWPKGOGLCKPRLZ-UHFFFAOYSA-M

Cite this record

CBID:151193 http://www.chembase.cn/molecule-151193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3,4-dicarboxy-3-hydroxybutanoate
IUPAC Traditional name
sodium 3,4-dicarboxy-3-hydroxybutanoate
Synonyms
Citric acid monosodium salt
Sodium citrate monobasic
Sodium dihydrogencitrate
Monosodium citrate
Sodium dihydrogen citrate
Sodium dihydrogen citrate
Sodium citrate monobasic
柠檬酸 单钠盐
柠檬酸钠 一元
柠檬酸二氢钠
柠檬酸二氢钠
柠檬酸单钠
CAS Number
18996-35-5
EC Number
242-734-6
MDL Number
MFCD00013067
Beilstein Number
3920246
PubChem SID
24855107
24854034
24886204
24886203
162245350
PubChem CID
23666341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23666341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 46.461 cm3 Polarizability 14.359511 Å3
Polar Surface Area 134.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.25 M at 20 °C, clear, colorless expand Show data source
Melting Point
211-212°C expand Show data source
212 °C(lit.) expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.15 expand Show data source
λ: 280 nm Amax: 0.05 expand Show data source
pH
3.5-3.8 (25 °C, 50 mg/mL in H2O) expand Show data source
3.5-4.0 (25 °C, 0.25 M in H2O) expand Show data source
RTECS
GE7950000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
≥99.0% (T) expand Show data source
≥99.5% (T) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
purum p.a. expand Show data source
Impurities
≤0.001% heavy metals (as Pb) expand Show data source
≤0.2% water expand Show data source
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤10 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
K: ≤100 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Quality Level
PREMIUM expand Show data source
λ
0.25 M in H2O expand Show data source
Product Line
BioXtra expand Show data source
Linear Formula
HOC(COONa)(CH2COOH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 234265 external link
Packaging
1 kg in glass bottle
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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