Home > Compound List > Compound details
53051-82-4 molecular structure
click picture or here to close

1,3-diethyl (1,2-13C2)propanedioate

ChemBase ID: 135572
Molecular Formular: C7H12O4
Molecular Mass: 162.15308968
Monoisotopic Mass: 162.08026854
SMILES and InChIs

SMILES:
CCOC(=O)[13CH2][13C](=O)OCC
Canonical SMILES:
CCO[13C](=O)[13CH2]C(=O)OCC
InChI:
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1
InChIKey:
IYXGSMUGOJNHAZ-MPOCSFTDSA-N

Cite this record

CBID:135572 http://www.chembase.cn/molecule-135572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl (1,2-13C2)propanedioate
IUPAC Traditional name
1,3-diethyl (1,2-13C2)propanedioate
Synonyms
Diethyl malonate-1,2-13C2
丙二酸二乙酯-1,2-13C2
CAS Number
53051-82-4
MDL Number
MFCD15144826
PubChem SID
162229846
PubChem CID
71309317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714909 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.359425  H Acceptors
H Donor LogD (pH = 5.5) 0.67428666 
LogD (pH = 7.4) 0.674282  Log P 0.6742868 
Molar Refractivity 38.0232 cm3 Polarizability 15.247779 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
199 °C expand Show data source
Density
1.068 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 162.13 by atom % calculation expand Show data source
Linear Formula
(C2H513CO2)13CH2(CO2C2H5) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714909 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle