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2084-18-6 molecular structure
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3-methylbutane-2-thiol

ChemBase ID: 146535
Molecular Formular: C5H12S
Molecular Mass: 104.21378
Monoisotopic Mass: 104.06597138
SMILES and InChIs

SMILES:
CC(C)C(C)S
Canonical SMILES:
CC(C(C)C)S
InChI:
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChIKey:
BFLXFRNPNMTTAA-UHFFFAOYSA-N

Cite this record

CBID:146535 http://www.chembase.cn/molecule-146535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutane-2-thiol
IUPAC Traditional name
3-methylbutane-2-thiol
Synonyms
3-methylbutane-2-thiol
3-Methyl-2-butanethiol
3-甲基-2-丁烷硫醇
3-甲基-2-丁硫醇
CAS Number
2084-18-6
EC Number
218-223-9
MDL Number
MFCD00039648
PubChem SID
162240729
24901625
PubChem CID
519823
FEMA ID
3304
Council of Europe Number
11510
Flavis Number
12.049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.071564  H Acceptors
H Donor LogD (pH = 5.5) 2.2898817 
LogD (pH = 7.4) 2.2890348  Log P 2.2898927 
Molar Refractivity 32.5021 cm3 Polarizability 13.01541 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)
Boiling Point
100°C expand Show data source
109-112 °C(lit.) expand Show data source
Flash Point
15 °C expand Show data source
3°C(37°F) expand Show data source
59 °F expand Show data source
Density
0.840 expand Show data source
0.841 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.444 expand Show data source
n20/D 1.444(lit.) expand Show data source
Hydrophobicity(logP)
2.412 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
3336 expand Show data source
UN3336 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
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
11-20/22-36/37/38 expand Show data source
Safety Statements
9-16-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H302-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P261-P280G-P305+P351+P338-P403+P233 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 2 expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
95%, remainder mainly 2-methyl-1-butanethiol expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Linear Formula
(CH3)2CHCH(SH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W330418 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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