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35709-09-2 molecular structure
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(9Z)-octadec-9-en-1-yl methanesulfonate

ChemBase ID: 133208
Molecular Formular: C19H38O3S
Molecular Mass: 346.56822
Monoisotopic Mass: 346.25416608
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)C
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)C
InChI:
InChI=1S/C19H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKey:
SFCVHVDJESFESU-KHPPLWFESA-N

Cite this record

CBID:133208 http://www.chembase.cn/molecule-133208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z)-octadec-9-en-1-yl methanesulfonate
IUPAC Traditional name
(9Z)-octadec-9-en-1-yl methanesulfonate
Synonyms
Methanesulfonic acid oleyl ester
cis-9-Octadecenyl methanesulfonate
CAS Number
35709-09-2
EC Number
252-686-8
MDL Number
MFCD00083434
PubChem SID
24897162
162227485
PubChem CID
6016198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M7404 external link Add to cart Please log in.
Data Source Data ID
PubChem 6016198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6035256  LogD (pH = 7.4) 6.6035256 
Log P 6.6035256  Molar Refractivity 100.418 cm3
Polarizability 40.348 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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