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202480-74-8 molecular structure
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4-(2H3)methyl(2H3)-1,3-dioxolan-2-one

ChemBase ID: 135915
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
C1C(OC(=O)O1)C
Canonical SMILES:
CC1COC(=O)O1
InChI:
InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3
InChIKey:
RUOJZAUFBMNUDX-UHFFFAOYSA-N

Cite this record

CBID:135915 http://www.chembase.cn/molecule-135915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2H3)methyl(2H3)-1,3-dioxolan-2-one
IUPAC Traditional name
4-(2H3)methyl(2H3)-1,3-dioxolan-2-one
Synonyms
4-Methyl-1,3-dioxolan-2-one-d6
1,2-Propylene-d6 carbonate
5-(Methyl-d3)-1,3-dioxolan-2-one-4,4,5-d3
1,2-Propylene-d6 Carbonate
4-甲基-1,3-二氧戊环-2-酮-d6
1,2-碳酸丙烯酯-d6
CAS Number
202480-74-8
MDL Number
MFCD00142486
PubChem SID
162230186
PubChem CID
45040293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45040293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.78688955  LogD (pH = 7.4) 0.78688955 
Log P 0.78688955  Molar Refractivity 21.4862 cm3
Polarizability 8.946674 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chlloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Liquid expand Show data source
Boiling Point
115-116°C/Oil Pump expand Show data source
240 °C expand Show data source
Density
1.258 g/mL at 25 °C expand Show data source
Mass Shift
M+6 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 108.01 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C4D6O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703230 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

INTERNET

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