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143239-19-4 molecular structure
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potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate

ChemBase ID: 145381
Molecular Formular: C15H25KO6
Molecular Mass: 340.4537
Monoisotopic Mass: 340.1288202
SMILES and InChIs

SMILES:
CC(C)(C)CC(=C)CC(CC(=O)OCC(CO)O)C(=O)[O-].[K+]
Canonical SMILES:
OCC(COC(=O)CC(C(=O)[O-])CC(=C)CC(C)(C)C)O.[K+]
InChI:
InChI=1S/C15H26O6.K/c1-10(7-15(2,3)4)5-11(14(19)20)6-13(18)21-9-12(17)8-16;/h11-12,16-17H,1,5-9H2,2-4H3,(H,19,20);/q;+1/p-1
InChIKey:
VZTXSZYXOOGWAN-UHFFFAOYSA-M

Cite this record

CBID:145381 http://www.chembase.cn/molecule-145381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate
IUPAC Traditional name
potassium 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-6,6-dimethyl-4-methylideneheptanoate
Synonyms
4-(2,3-Dihydroxypropyl)-2-(2-methylene-4,4-dimethylpentyl)succinate potassium salt solution
4-(2,3-二羟基丙基)-2-(2-亚甲基-4,4-二甲基戊基)琥珀酸酯 钾盐 溶液
CAS Number
143239-19-4
MDL Number
MFCD00192051
PubChem SID
24864055
162239587
PubChem CID
23716472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
385883 external link Add to cart Please log in.
Data Source Data ID
PubChem 23716472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4939866  H Acceptors
H Donor LogD (pH = 5.5) 0.22911097 
LogD (pH = 7.4) -1.5391634  Log P 1.2746745 
Molar Refractivity 87.7263 cm3 Polarizability 30.592758 Å3
Polar Surface Area 106.89 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.098 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.402 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 expand Show data source
Concentration
40 wt. % in H2O expand Show data source
Linear Formula
HOCH2CH(OH)CH2O2CCH2CH[CH2C(=CH2)CH2C(CH3)3]CO2K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 385883 external link
Packaging
500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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