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286425-39-6 molecular structure
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(1,2,3,4-13C4)butane

ChemBase ID: 135076
Molecular Formular: C4H10
Molecular Mass: 62.09281935
Monoisotopic Mass: 62.09166967
SMILES and InChIs

SMILES:
[13CH3][13CH2][13CH2][13CH3]
Canonical SMILES:
[13CH3][13CH2][13CH2][13CH3]
InChI:
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3/i1+1,2+1,3+1,4+1
InChIKey:
IJDNQMDRQITEOD-JCDJMFQYSA-N

Cite this record

CBID:135076 http://www.chembase.cn/molecule-135076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4-13C4)butane
IUPAC Traditional name
(1,2,3,4-13C4)butane
Synonyms
Butane-13C4
丁烷-13C4
CAS Number
286425-39-6
MDL Number
MFCD01075508
PubChem SID
162229351
PubChem CID
71309065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
603368 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2420006  LogD (pH = 7.4) 2.2420006 
Log P 2.2420006  Molar Refractivity 20.2062 cm3
Polarizability 8.135983 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-60 °C expand Show data source
-76 °F expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
UN Number
1011 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
12 expand Show data source
Safety Statements
9-16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS04 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H220-H280 expand Show data source
GHS Precautionary statements
P210-P410 + P403 expand Show data source
RID/ADR
UN 1011 2.1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Linear Formula
13CH3(13CH2)213CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 603368 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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