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759-24-0 molecular structure
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1,3-diethyl 2-tert-butylpropanedioate

ChemBase ID: 150570
Molecular Formular: C11H20O4
Molecular Mass: 216.2741
Monoisotopic Mass: 216.13615912
SMILES and InChIs

SMILES:
CCOC(=O)C(C(=O)OCC)C(C)(C)C
Canonical SMILES:
CCOC(=O)C(C(C)(C)C)C(=O)OCC
InChI:
InChI=1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3
InChIKey:
RJNICNBRGVKNSR-UHFFFAOYSA-N

Cite this record

CBID:150570 http://www.chembase.cn/molecule-150570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-tert-butylpropanedioate
IUPAC Traditional name
1,3-diethyl 2-tert-butylpropanedioate
Synonyms
Diethyl tert-butylmalonate
tert-Butylmalonic acid diethyl ester
叔丁基丙二酸二乙酯
CAS Number
759-24-0
EC Number
212-067-5
MDL Number
MFCD00009152
Beilstein Number
1781709
PubChem SID
24856503
162244731
PubChem CID
69798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.777336  H Acceptors
H Donor LogD (pH = 5.5) 2.2489078 
LogD (pH = 7.4) 2.2489078  Log P 2.2489078 
Molar Refractivity 56.2224 cm3 Polarizability 22.553574 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
102-104 °C/11 mmHg(lit.) expand Show data source
102-104°C/11mm expand Show data source
Flash Point
199.4 °F expand Show data source
90°C(194°F) expand Show data source
93 °C expand Show data source
Density
0.978 expand Show data source
1.014 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4250 expand Show data source
n20/D 1.425(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
(CH3)3CCH(COOC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 278041 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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