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16416-33-4 molecular structure
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(2H58)octacosane

ChemBase ID: 137437
Molecular Formular: C28H58
Molecular Mass: 394.76012
Monoisotopic Mass: 394.45385186
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey:
ZYURHZPYMFLWSH-UHFFFAOYSA-N

Cite this record

CBID:137437 http://www.chembase.cn/molecule-137437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H58)octacosane
IUPAC Traditional name
(2H58)octacosane
Synonyms
Octacosane-d58
二十八烷-d58
CAS Number
16416-33-4
MDL Number
MFCD00190493
PubChem SID
24872805
162231699
PubChem CID
16213597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493147 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.911649  LogD (pH = 7.4) 12.911649 
Log P 12.911649  Molar Refractivity 130.6302 cm3
Polarizability 52.46282 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 25  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-63 °C(lit.) expand Show data source
Mass Shift
M+58 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 451.96 by atom % calculation expand Show data source
Linear Formula
CD3(CD2)26CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493147 external link
Packaging
1 g in glass bottle
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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