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33065-54-2 molecular structure
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8-sulfanyloctan-1-ol

ChemBase ID: 142621
Molecular Formular: C8H18OS
Molecular Mass: 162.29292
Monoisotopic Mass: 162.1078362
SMILES and InChIs

SMILES:
C(CCCCS)CCCO
Canonical SMILES:
OCCCCCCCCS
InChI:
InChI=1S/C8H18OS/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKey:
XJTWZETUWHTBTG-UHFFFAOYSA-N

Cite this record

CBID:142621 http://www.chembase.cn/molecule-142621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-sulfanyloctan-1-ol
IUPAC Traditional name
8-sulfanyloctan-1-ol
Synonyms
8-Hydroxy-1-octanethiol
8-Mercapto-1-octanol
8-羟基-1-辛烷硫醇
8-巯基-1-辛醇
CAS Number
33065-54-2
MDL Number
MFCD02258670
PubChem SID
162236847
PubChem CID
11041028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
706922 external link Add to cart Please log in.
Data Source Data ID
PubChem 11041028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 10.200824 
H Acceptors H Donor
LogD (pH = 5.5) 2.3982794  LogD (pH = 7.4) 2.3976502 
Log P 2.3982873  Molar Refractivity 48.4962 cm3
Polarizability 19.141773 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.930 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.484 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, 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
Purity
98% expand Show data source
Linear Formula
HSCH2(CH2)6CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706922 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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