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1173023-33-0 molecular structure
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(1,3-13C2)buta-1,3-diene

ChemBase ID: 136123
Molecular Formular: C4H6
Molecular Mass: 56.07574968
Monoisotopic Mass: 56.05365987
SMILES and InChIs

SMILES:
C=[13CH]C=[13CH2]
Canonical SMILES:
[13CH2]=C[13CH]=C
InChI:
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1+1,4+1
InChIKey:
KAKZBPTYRLMSJV-VFZPYAPFSA-N

Cite this record

CBID:136123 http://www.chembase.cn/molecule-136123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-13C2)buta-1,3-diene
IUPAC Traditional name
(1,3-13C2)buta-1,3-diene
Synonyms
1,3-Butadiene-1,3-13C2
1,3-丁二烯-1,3-13C2
CAS Number
1173023-33-0
MDL Number
MFCD09842665
PubChem SID
162230394
PubChem CID
71309612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
660973 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6340246  LogD (pH = 7.4) 1.6340246 
Log P 1.6340246  Molar Refractivity 20.2944 cm3
Polarizability 7.6932287 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)
Boiling Point
-4.5 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1010 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
45-46-12 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H220-H280-H340-H350 expand Show data source
GHS Precautionary statements
P201-P210-P308 + P313-P410 + P403 expand Show data source
RID/ADR
UN 1010 2.1 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Contains
Hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 56.04 by atom % calculation expand Show data source
Linear Formula
13CH2=CH13CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660973 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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