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1228182-36-2 molecular structure
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tris(1,2-13C2)ethyl phosphate

ChemBase ID: 136291
Molecular Formular: C6H15O4P
Molecular Mass: 188.11059003
Monoisotopic Mass: 188.09092462
SMILES and InChIs

SMILES:
[13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
Canonical SMILES:
[13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
InChI:
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
DQWPFSLDHJDLRL-IDEBNGHGSA-N

Cite this record

CBID:136291 http://www.chembase.cn/molecule-136291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(1,2-13C2)ethyl phosphate
IUPAC Traditional name
tris(1,2-13C2)ethyl phosphate
Synonyms
Ethyl-13C6 phosphate
TEP-13C6
Triethyl-13C6 phosphate
磷酸三乙酯-13C6
CAS Number
1228182-36-2
MDL Number
MFCD16621466
PubChem SID
162230561
PubChem CID
71309706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1842022  LogD (pH = 7.4) 1.1842022 
Log P 1.1842022  Molar Refractivity 42.3446 cm3
Polarizability 17.253616 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
215 °C(lit.) expand Show data source
Flash Point
116 °C expand Show data source
240.8 °F expand Show data source
Density
1.107 g/mL at 25 °C expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
25 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 188.05 by atom % calculation expand Show data source
Linear Formula
(13C2H5O)3PO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719765 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

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PATENTS

PATENTS

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INTERNET

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