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20779-14-0 molecular structure
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hexadecyl methanesulfonate

ChemBase ID: 139079
Molecular Formular: C17H36O3S
Molecular Mass: 320.53094
Monoisotopic Mass: 320.23851601
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOS(=O)(=O)C
Canonical SMILES:
CCCCCCCCCCCCCCCCOS(=O)(=O)C
InChI:
InChI=1S/C17H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
InChIKey:
FESYLDKBOOCXRD-UHFFFAOYSA-N

Cite this record

CBID:139079 http://www.chembase.cn/molecule-139079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyl methanesulfonate
IUPAC Traditional name
hexadecyl methanesulfonate
Synonyms
Methanesulfonic acid cetyl ester
Hexadecyl methanesulfonate
Hexadecyl methanesulfonate salt
甲磺酸十六酯
十六烷基 甲磺酸酯
CAS Number
20779-14-0
MDL Number
MFCD00007558
PubChem SID
162233329
PubChem CID
519810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.07631  LogD (pH = 7.4) 6.07631 
Log P 6.07631  Molar Refractivity 90.0994 cm3
Polarizability 36.903248 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-54 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3SO3(CH2)15CH3 expand Show data source
Empirical Formula (Hill Notation)
C17H36O3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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