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14770-41-3 molecular structure
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(2-13C)ethan-1-ol

ChemBase ID: 136027
Molecular Formular: C2H6O
Molecular Mass: 47.06109484
Monoisotopic Mass: 47.04521965
SMILES and InChIs

SMILES:
[13CH3]CO
Canonical SMILES:
[13CH3]CO
InChI:
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1+1
InChIKey:
LFQSCWFLJHTTHZ-OUBTZVSYSA-N

Cite this record

CBID:136027 http://www.chembase.cn/molecule-136027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-13C)ethan-1-ol
IUPAC Traditional name
(2-13C)ethanol
Synonyms
Ethyl alcohol-2-13C
Ethanol-2-13C
酒精-2-13C
乙醇-2-13C
CAS Number
14770-41-3
MDL Number
MFCD00083949
PubChem SID
162230298
24866733
PubChem CID
12201695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12201695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.470615  H Acceptors
H Donor LogD (pH = 5.5) -0.1617691 
LogD (pH = 7.4) -0.1617691  Log P -0.1617691 
Molar Refractivity 13.0099 cm3 Polarizability 5.037121 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-114 °C(lit.) expand Show data source
Boiling Point
78 °C(lit.) expand Show data source
Flash Point
48.2 °F expand Show data source
9 °C expand Show data source
Density
0.801 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.364(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1170 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
7-16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Concentration
95% in H2O expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 47.06 by atom % calculation expand Show data source
Linear Formula
13CH3CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 603503 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.
Sigma Aldrich - 427047 external link
Packaging
1 g in ampule
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

INTERNET

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