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7149-59-9 molecular structure
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1,6-diethyl 3-oxohexanedioate

ChemBase ID: 134396
Molecular Formular: C10H16O5
Molecular Mass: 216.23104
Monoisotopic Mass: 216.09977361
SMILES and InChIs

SMILES:
CCOC(=O)CCC(=O)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CCC(=O)CC(=O)OCC
InChI:
InChI=1S/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3
InChIKey:
ONRIYMIXCUUSNS-UHFFFAOYSA-N

Cite this record

CBID:134396 http://www.chembase.cn/molecule-134396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-diethyl 3-oxohexanedioate
IUPAC Traditional name
1,6-diethyl 3-oxohexanedioate
Synonyms
β-Ketoadipic acid diethyl ester
3-Oxohexanedioic acid diethyl ester
Diethyl β-ketoadipate
CAS Number
7149-59-9
EC Number
230-479-3
MDL Number
MFCD00056286
PubChem SID
162228672
24896219
PubChem CID
81576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K2252 external link Add to cart Please log in.
Data Source Data ID
PubChem 81576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.496654  H Acceptors
H Donor LogD (pH = 5.5) 1.062104 
LogD (pH = 7.4) 1.0617611  Log P 0.82877505 
Molar Refractivity 52.4676 cm3 Polarizability 20.857409 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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