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35976-76-2 molecular structure
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ethyl (2H)formate

ChemBase ID: 149782
Molecular Formular: C3H6O2
Molecular Mass: 74.07854
Monoisotopic Mass: 74.03677943
SMILES and InChIs

SMILES:
C(=O)OCC
Canonical SMILES:
CCOC=O
InChI:
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
InChIKey:
WBJINCZRORDGAQ-UHFFFAOYSA-N

Cite this record

CBID:149782 http://www.chembase.cn/molecule-149782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2H)formate
IUPAC Traditional name
ethyl (2H)formate
Synonyms
Ethyl formate-d
甲酸乙酯-d
CAS Number
35976-76-2
MDL Number
MFCD00190449
PubChem SID
162243944
24872473
PubChem CID
6914132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489328 external link Add to cart Please log in.
Data Source Data ID
PubChem 6914132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23065759  LogD (pH = 7.4) 0.23065759 
Log P 0.23065759  Molar Refractivity 17.6709 cm3
Polarizability 7.0660834 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-80 °C(lit.) expand Show data source
Boiling Point
52-54 °C(lit.) expand Show data source
Flash Point
-19 °C expand Show data source
-2.2 °F expand Show data source
Density
0.933 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.359(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
1190 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1190 3/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 75.07 by atom % calculation expand Show data source
Linear Formula
DCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489328 external link
Packaging
5 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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