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7341-17-5 molecular structure
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2-ethylhexane-1-thiol

ChemBase ID: 141113
Molecular Formular: C8H18S
Molecular Mass: 146.29352
Monoisotopic Mass: 146.11292158
SMILES and InChIs

SMILES:
CCCCC(CC)CS
Canonical SMILES:
CCCCC(CS)CC
InChI:
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChIKey:
UCJMHYXRQZYNNL-UHFFFAOYSA-N

Cite this record

CBID:141113 http://www.chembase.cn/molecule-141113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylhexane-1-thiol
IUPAC Traditional name
2-ethylhexane-1-thiol
Synonyms
2-Ethyl-1-hexanethiol
2-Ethylhexylmercaptan
2-Ethylhexanethiol
2-乙基-1-己硫醇
2-乙基己基硫醇
2-乙基己硫醇
CAS Number
7341-17-5
EC Number
230-854-1
MDL Number
MFCD00039654
PubChem SID
162235348
24885020
PubChem CID
110968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669148 external link Add to cart Please log in.
Data Source Data ID
PubChem 110968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.172762  H Acceptors
H Donor LogD (pH = 5.5) 3.7553616 
LogD (pH = 7.4) 3.7546906  Log P 3.7553701 
Molar Refractivity 46.4381 cm3 Polarizability 18.554716 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
140 °F expand Show data source
60 °C expand Show data source
Density
0.843 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.457 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3336 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36-43-52/53 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H319-H334-H412 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P342 + P311 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
RID/ADR
UN 3336 3/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H18S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669148 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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