Home > Compound List > Compound details
111-88-6 molecular structure
click picture or here to close

octane-1-thiol

ChemBase ID: 108392
Molecular Formular: C8H18S
Molecular Mass: 146.29352
Monoisotopic Mass: 146.11292158
SMILES and InChIs

SMILES:
CCCCCCCCS
Canonical SMILES:
CCCCCCCCS
InChI:
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey:
KZCOBXFFBQJQHH-UHFFFAOYSA-N

Cite this record

CBID:108392 http://www.chembase.cn/molecule-108392.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octane-1-thiol
IUPAC Traditional name
1-octanethiol
Synonyms
1-Mercaptooctane
n-Octyl mercaptan
Mercaptan C8
Octyl mercaptan
1-Octanethiol
1-MERCAPTOOCTANE
1-Octanethiol solution
NanoThinks™ 8
NOM™
巯基正辛烷
正辛硫醇
辛烷硫醇
1-辛硫醇
1-辛硫醇 溶液
CAS Number
111-88-6
EC Number
203-918-1
MDL Number
MFCD00004912
Beilstein Number
1733101
PubChem SID
162094615
24884576
24870763
PubChem CID
8144

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.200824  H Acceptors
H Donor LogD (pH = 5.5) 3.834958 
LogD (pH = 7.4) 3.834329  Log P 3.834966 
Molar Refractivity 46.5675 cm3 Polarizability 18.55462 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)
Melting Point
-49°C expand Show data source
Boiling Point
197-199°C expand Show data source
197-200 °C(lit.) expand Show data source
Flash Point
12 °C expand Show data source
154.4 °F expand Show data source
53.6 °F expand Show data source
68 °C expand Show data source
68°C(154°F) expand Show data source
Density
0.791 g/mL at 25 °C expand Show data source
0.843 expand Show data source
0.843 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4550 expand Show data source
n20/D 1.361 expand Show data source
n20/D 1.452(lit.) expand Show data source
n20/D 1.453 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
11 expand Show data source
20-43-50/53 expand Show data source
36/37/38-43 expand Show data source
Safety Statements
16 expand Show data source
26-36/37/39 expand Show data source
9-23-24-37-57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225 expand Show data source
H315-H317-H319-H335 expand Show data source
H400-H410-H332-H317-H227 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P261-P302+P352-P321-P403+P235-P501A expand Show data source
P261-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
RID/ADR
UN 1170 3/PG 2 expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
≥98.5% expand Show data source
98% expand Show data source
Concentration
5 mM in ethanol expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)7SH expand Show data source
Empirical Formula (Hill Notation)
C8H18S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207194 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 662208 external link
Legal Information
NanoThinks is a trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 528048 external link
Legal Information
Arkema 的产品
法律信息
NOM 商标 Elf Atochem
Sigma Aldrich - 471836 external link
Application
Can be used to improve charge injection by creating a monolayer of this material on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs).1
Packaging
2 L in glass bottle
25, 250 mL in glass bottle
Legal Information
Product of Arkema Inc.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle