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13192-04-6 molecular structure
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1,5-dimethyl 2-oxopentanedioate

ChemBase ID: 150299
Molecular Formular: C7H10O5
Molecular Mass: 174.1513
Monoisotopic Mass: 174.05282342
SMILES and InChIs

SMILES:
COC(=O)CCC(=O)C(=O)OC
Canonical SMILES:
COC(=O)CCC(=O)C(=O)OC
InChI:
InChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3
InChIKey:
TXIXSLPEABAEHP-UHFFFAOYSA-N

Cite this record

CBID:150299 http://www.chembase.cn/molecule-150299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl 2-oxopentanedioate
IUPAC Traditional name
1,5-dimethyl 2-oxopentanedioate
Synonyms
Dimethyl α-ketoglutarate
Dimethyl 2-oxoglutarate
α-酮戊二酸二甲酯
2-氧代戊二酸二甲酯
CAS Number
13192-04-6
MDL Number
MFCD00048052
PubChem SID
24861693
162244460
PubChem CID
25775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
349631 external link Add to cart Please log in.
Data Source Data ID
PubChem 25775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 0.41585815  Molar Refractivity 38.4212 cm3
Polarizability 15.412765 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.652911  H Acceptors
H Donor LogD (pH = 5.5) 0.41585815 
LogD (pH = 7.4) 0.41585812 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90-95 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.203 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.439(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 expand Show data source
Purity
96% expand Show data source
Linear Formula
CH3O2CCH2CH2COCO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 349631 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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