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15716-08-2 molecular structure
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(2H34)hexadecane

ChemBase ID: 147860
Molecular Formular: C16H34
Molecular Mass: 226.44116
Monoisotopic Mass: 226.26605109
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC
InChI:
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey:
DCAYPVUWAIABOU-UHFFFAOYSA-N

Cite this record

CBID:147860 http://www.chembase.cn/molecule-147860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H34)hexadecane
IUPAC Traditional name
(2H34)hexadecane
Synonyms
Hexadecane-d34
十六烷-d34
CAS Number
15716-08-2
MDL Number
MFCD00144893
PubChem SID
24872496
162242042
PubChem CID
12302799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489603 external link Add to cart Please log in.
Data Source Data ID
PubChem 12302799 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
0.887 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.434(lit.) expand Show data source
Mass Shift
M+34 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
38 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 259.97 by atom % calculation expand Show data source
Linear Formula
CD3(CD2)14CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489603 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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