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198332-88-6 molecular structure
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(1,2-13C2)dodec-1-ene

ChemBase ID: 151426
Molecular Formular: C12H24
Molecular Mass: 170.30426968
Monoisotopic Mass: 170.19451044
SMILES and InChIs

SMILES:
CCCCCCCCCC[13CH]=[13CH2]
Canonical SMILES:
CCCCCCCCCC[13CH]=[13CH2]
InChI:
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3/i1+1,3+1
InChIKey:
CRSBERNSMYQZNG-ZKDXJZICSA-N

Cite this record

CBID:151426 http://www.chembase.cn/molecule-151426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)dodec-1-ene
IUPAC Traditional name
(1,2-13C2)dodec-1-ene
Synonyms
1-Dodecene-1,2-13C2
1-十二烯-1,2-13C2
CAS Number
198332-88-6
MDL Number
MFCD01075507
PubChem SID
162245580
24872643
PubChem CID
16213509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491209 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4945617  LogD (pH = 7.4) 5.4945617 
Log P 5.4945617  Molar Refractivity 57.0583 cm3
Polarizability 22.682592 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-35 °C(lit.) expand Show data source
Boiling Point
214-216 °C(lit.) expand Show data source
Flash Point
163.4 °F expand Show data source
73 °C expand Show data source
Density
0.767 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.429(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 170.30 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)913CH=13CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491209 external link
Packaging
100 mg in ampule
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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