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4088-22-6 molecular structure
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methyldioctadecylamine

ChemBase ID: 157778
Molecular Formular: C37H77N
Molecular Mass: 536.01398
Monoisotopic Mass: 535.60560147
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C
InChI:
InChI=1S/C37H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3
InChIKey:
VFLWKHBYVIUAMP-UHFFFAOYSA-N

Cite this record

CBID:157778 http://www.chembase.cn/molecule-157778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyldioctadecylamine
IUPAC Traditional name
methyldioctadecylamine
Synonyms
N,N-Dioctadecylmethylamine
Proton ionophore III
Hydrogen ionophore III
N-Methyldioctadecylamine
N,N-双十八烷基甲胺
质子离子载体 III
氢离子载体 III
双十八烷基甲基叔胺
CAS Number
4088-22-6
EC Number
223-819-7
MDL Number
MFCD00075495
Beilstein Number
1802318
PubChem SID
24866517
162251915
24890122
PubChem CID
77709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.807398  LogD (pH = 7.4) 12.5083885 
Log P 15.285891  Molar Refractivity 176.5633 cm3
Polarizability 70.60036 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 34  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-49 °C expand Show data source
48-49 °C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
RG0185966 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (NT) expand Show data source
≥99.0% (T) expand Show data source
Grade
Selectophore™ expand Show data source
Linear Formula
[CH3(CH2)17]2NCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42365 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH
Sigma Aldrich - 95298 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Neutral ionophore for proton-sensitive solvent polymeric membrane electrodes used in biological studies1
Packaging
50 mg in glass bottle
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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