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75-66-1 molecular structure
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2-methylpropane-2-thiol

ChemBase ID: 129763
Molecular Formular: C4H10S
Molecular Mass: 90.1872
Monoisotopic Mass: 90.05032132
SMILES and InChIs

SMILES:
SC(C)(C)C
Canonical SMILES:
CC(S)(C)C
InChI:
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3
InChIKey:
WMXCDAVJEZZYLT-UHFFFAOYSA-N

Cite this record

CBID:129763 http://www.chembase.cn/molecule-129763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropane-2-thiol
IUPAC Traditional name
2-methyl-2-propanethiol
Synonyms
tert-Butyl mercaptan
2-Methyl-2-propanethiol
t-BuSH
2-methylpropane-2-thioH
2-methyl-2-propanethioH
tert-butyl mercaptaH
TBM
Tert-Butylthiol
叔丁硫醇
2-甲基-2-丙硫醇
CAS Number
75-66-1
EC Number
200-890-2
MDL Number
MFCD00004857
Beilstein Number
505947
PubChem SID
24852052
162224052
24846894
24874082
PubChem CID
6387
Chemspider ID
6147
Wikipedia Title
Tert-Butylthiol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.018098  H Acceptors
H Donor LogD (pH = 5.5) 1.5791838 
LogD (pH = 7.4) 1.5782262  Log P 1.5791961 
Molar Refractivity 28.1939 cm3 Polarizability 11.169648 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)
Apperance
Colorless, clear liquid expand Show data source
Melting Point
-0.5 °C(lit.) expand Show data source
-0.50°C expand Show data source
Boiling Point
62 - 65°C expand Show data source
62-65 °C(lit.) expand Show data source
Flash Point
-11.2 °F expand Show data source
-24 °C expand Show data source
Density
0.8 g/mL (25 °C) expand Show data source
0.8 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.423(lit.) expand Show data source
n20/D 1.424 expand Show data source
Vapor Pressure
303.5 mmHg ( 37.7 °C) expand Show data source
Vapor Density
3.1 (vs air) expand Show data source
RTECS
TZ7660000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2347 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-41 expand Show data source
Safety Statements
3-16-26-39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H318 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 2347 3/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥98.5% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3CSH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 109207 external link
Packaging
100, 500 mL in glass bottle
2 L in glass bottle
Sigma Aldrich - 519499 external link
Legal Information
Product of Arkema

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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