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31494-22-1 molecular structure
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(9Z)-octadec-9-ene-1-thiol

ChemBase ID: 136206
Molecular Formular: C18H36S
Molecular Mass: 284.54344
Monoisotopic Mass: 284.25377215
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCCS
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCCS
InChI:
InChI=1S/C18H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
InChIKey:
LJLJPBMSWIYGOA-KTKRTIGZSA-N

Cite this record

CBID:136206 http://www.chembase.cn/molecule-136206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z)-octadec-9-ene-1-thiol
IUPAC Traditional name
(9Z)-octadec-9-ene-1-thiol
Synonyms
Oleyl mercaptan
cis-9-Octadecene-1-thiol
油烯基硫醇
顺-9-十八烯-1-硫醇
CAS Number
31494-22-1
MDL Number
MFCD16621464
PubChem SID
162230477
PubChem CID
71309667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719692 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.200824  H Acceptors
H Donor LogD (pH = 5.5) 7.918723 
LogD (pH = 7.4) 7.918094  Log P 7.918731 
Molar Refractivity 93.6941 cm3 Polarizability 36.79313 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.852 g/mL at 25 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)6CH2CH=CHCH2(CH2)6CH2SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719692 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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