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62369-67-9 molecular structure
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(2H42)icosane

ChemBase ID: 150236
Molecular Formular: C20H42
Molecular Mass: 282.54748
Monoisotopic Mass: 282.32865134
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey:
CBFCDTFDPHXCNY-UHFFFAOYSA-N

Cite this record

CBID:150236 http://www.chembase.cn/molecule-150236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H42)icosane
IUPAC Traditional name
(2H42)icosane
Synonyms
Eicosane-d42
正二十烷-d42
CAS Number
62369-67-9
MDL Number
MFCD00209720
PubChem SID
24872462
162244397
PubChem CID
12486516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489190 external link Add to cart Please log in.
Data Source Data ID
PubChem 12486516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.3551  LogD (pH = 7.4) 9.3551 
Log P 9.3551  Molar Refractivity 93.8222 cm3
Polarizability 37.686634 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-38 °C(lit.) expand Show data source
Boiling Point
220 °C/30 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Mass Shift
M+42 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 323.96 by atom % calculation expand Show data source
Linear Formula
CD3(CD2)18CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489190 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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