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35233-69-3 molecular structure
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(2H3)methyl 2-(2H3)methyl(2H2)prop-2-enoate

ChemBase ID: 150194
Molecular Formular: C5H8O2
Molecular Mass: 100.11582
Monoisotopic Mass: 100.0524295
SMILES and InChIs

SMILES:
C=C(C(=O)OC)C
Canonical SMILES:
COC(=O)C(=C)C
InChI:
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
InChIKey:
VVQNEPGJFQJSBK-UHFFFAOYSA-N

Cite this record

CBID:150194 http://www.chembase.cn/molecule-150194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H3)methyl 2-(2H3)methyl(2H2)prop-2-enoate
IUPAC Traditional name
(2H3)methyl 2-(2H3)methyl(2H2)prop-2-enoate
Synonyms
Methyl methacrylate-d8
Methyl-d3 methacrylate-d5
甲基-d3 丙烯酸甲酯-d5
甲基丙烯酸甲酯-d8
CAS Number
35233-69-3
MDL Number
MFCD00144784
PubChem SID
24868154
162244355
PubChem CID
118794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
444960 external link Add to cart Please log in.
Data Source Data ID
PubChem 118794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3077252  LogD (pH = 7.4) 1.3077252 
Log P 1.3077252  Molar Refractivity 26.4176 cm3
Polarizability 10.472008 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
-48 °C(lit.) expand Show data source
Boiling Point
100 °C(lit.) expand Show data source
Flash Point
48.2 °F expand Show data source
9 °C expand Show data source
Density
1.011 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.413(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1247 expand Show data source
MSDS Link
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
11-37/38-43 expand Show data source
Safety Statements
24-37-46 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-H315-H317-H335 expand Show data source
GHS Precautionary statements
P210-P261-P280 expand Show data source
RID/ADR
UN 1247 3/PG 2 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Contains
hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 108.09 by atom % calculation expand Show data source
Linear Formula
D2C=C(CD3)CO2CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444960 external link
Packaging
1, 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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