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1173019-06-1 molecular structure
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bis(13C)methyl (13C)carbonate

ChemBase ID: 136008
Molecular Formular: C3H6O3
Molecular Mass: 93.05590451
Monoisotopic Mass: 93.04175857
SMILES and InChIs

SMILES:
[13CH3]O[13C](=O)O[13CH3]
Canonical SMILES:
[13CH3]O[13C](=O)O[13CH3]
InChI:
InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3/i1+1,2+1,3+1
InChIKey:
IEJIGPNLZYLLBP-VMIGTVKRSA-N

Cite this record

CBID:136008 http://www.chembase.cn/molecule-136008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(13C)methyl (13C)carbonate
IUPAC Traditional name
bis(13C)methyl (13C)carbonate
Synonyms
Dimethyl carbonate-13C3
碳酸二甲酯-13C3
CAS Number
1173019-06-1
MDL Number
MFCD08702971
PubChem SID
162230279
PubChem CID
12230705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
655945 external link Add to cart Please log in.
Data Source Data ID
PubChem 12230705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5418395  LogD (pH = 7.4) 0.5418395 
Log P 0.5418395  Molar Refractivity 19.0364 cm3
Polarizability 7.834368 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)
Melting Point
2-4 °C(lit.) expand Show data source
Boiling Point
90 °C(lit.) expand Show data source
Flash Point
16 °C expand Show data source
60.8 °F expand Show data source
Density
1.104 g/mL at 25 °C expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1161 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 expand Show data source
Safety Statements
9-16 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 1161 3/PG 2 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 93.03 by atom % calculation expand Show data source
Linear Formula
(13CH3O)2CO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655945 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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