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158563-27-0 molecular structure
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(1,2-13C2)hexadecane

ChemBase ID: 150820
Molecular Formular: C16H34
Molecular Mass: 228.42646968
Monoisotopic Mass: 228.27276076
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC[13CH2][13CH3]
Canonical SMILES:
[13CH3][13CH2]CCCCCCCCCCCCCC
InChI:
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1+1,3+1
InChIKey:
DCAYPVUWAIABOU-ZKDXJZICSA-N

Cite this record

CBID:150820 http://www.chembase.cn/molecule-150820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)hexadecane
IUPAC Traditional name
(1,2-13C2)hexadecane
Synonyms
Hexadecane-1,2-13C2
十六烷-1,2-13C2
CAS Number
158563-27-0
MDL Number
MFCD01075603
PubChem SID
162244980
24872133
PubChem CID
16213304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
485799 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5768247  LogD (pH = 7.4) 7.5768247 
Log P 7.5768247  Molar Refractivity 75.4182 cm3
Polarizability 30.298597 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
18 °C(lit.) expand Show data source
Boiling Point
287 °C(lit.) expand Show data source
Flash Point
135 °C expand Show data source
275 °F expand Show data source
Density
0.780 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.434(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 228.44 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)1313CH213CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485799 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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