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26901-96-2 molecular structure
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2-(pentylsulfanyl)ethan-1-ol

ChemBase ID: 295858
Molecular Formular: C7H16OS
Molecular Mass: 148.26634
Monoisotopic Mass: 148.09218613
SMILES and InChIs

SMILES:
CCCCCSCCO
Canonical SMILES:
CCCCCSCCO
InChI:
InChI=1S/C7H16OS/c1-2-3-4-6-9-7-5-8/h8H,2-7H2,1H3
InChIKey:
GMCYCIFSAJJFSY-UHFFFAOYSA-N

Cite this record

CBID:295858 http://www.chembase.cn/molecule-295858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pentylsulfanyl)ethan-1-ol
IUPAC Traditional name
2-(pentylsulfanyl)ethanol
Synonyms
n-Amyl 2-hydroxyethyl sulfide
2-Hydroxyethyl n-pentyl sulfide
2-(n-Pentylthio)ethanol
2-羟基乙基 正戊基 硫醚
CAS Number
26901-96-2
MDL Number
MFCD00014043
Beilstein Number
1847201
PubChem SID
180681389
PubChem CID
256808

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 256808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.547428  H Acceptors
H Donor LogD (pH = 5.5) 1.9384818 
LogD (pH = 7.4) 1.9384818  Log P 1.9384818 
Molar Refractivity 43.911 cm3 Polarizability 17.304352 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
112-113°C/10mm expand Show data source
Refractive Index
1.4770 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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