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1173021-65-2 molecular structure
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2-[(1,2,3-13C3)propan-2-yloxy](1,2,3-13C3)propane

ChemBase ID: 134871
Molecular Formular: C6H14O
Molecular Mass: 108.13068903
Monoisotopic Mass: 108.1245941
SMILES and InChIs

SMILES:
[13CH3][13CH]([13CH3])O[13CH]([13CH3])[13CH3]
Canonical SMILES:
[13CH3][13CH](O[13CH]([13CH3])[13CH3])[13CH3]
InChI:
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
ZAFNJMIOTHYJRJ-IDEBNGHGSA-N

Cite this record

CBID:134871 http://www.chembase.cn/molecule-134871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1,2,3-13C3)propan-2-yloxy](1,2,3-13C3)propane
IUPAC Traditional name
2-[(1,2,3-13C3)propan-2-yloxy](1,2,3-13C3)propane
Synonyms
Isopropyl-13C6 ether
Diisopropyl-13C6 ether
异丙醚-13C6
二异丙醚-13C6
CAS Number
1173021-65-2
MDL Number
MFCD08702903
PubChem SID
162229147
PubChem CID
71308954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
632384 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6713154  LogD (pH = 7.4) 1.6713154 
Log P 1.6713154  Molar Refractivity 31.3473 cm3
Polarizability 12.476034 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
68-69 °C(lit.) expand Show data source
Flash Point
-13 °C expand Show data source
8.6 °F expand Show data source
Density
0.725 g/mL at 25 °C(lit.) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1159 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
11-19-66-67 expand Show data source
Safety Statements
9-16-29-33 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-H336 expand Show data source
GHS Precautionary statements
P210-P261 expand Show data source
RID/ADR
UN 1159 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides., Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 108.08 by atom % calculation expand Show data source
Linear Formula
[(13CH3)213CH]2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632384 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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