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54812-86-1 molecular structure
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3-sulfanylbutan-2-ol

ChemBase ID: 137279
Molecular Formular: C4H10OS
Molecular Mass: 106.1866
Monoisotopic Mass: 106.04523594
SMILES and InChIs

SMILES:
CC(C(C)S)O
Canonical SMILES:
CC(C(O)C)S
InChI:
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey:
MJQWABQELVFQJL-UHFFFAOYSA-N

Cite this record

CBID:137279 http://www.chembase.cn/molecule-137279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-sulfanylbutan-2-ol
IUPAC Traditional name
3-sulfanylbutan-2-ol
Synonyms
3-sulfanylbutan-2-ol
3-Mercapto-2-butanol, mixture of isomers
2-Mercapto-3-butanol, mixture of isomers
3-巯基-2-丁醇,异构体混合物
2-巯基-3-丁醇
CAS Number
54812-86-1
37887-04-0
EC Number
253-701-0
MDL Number
MFCD00010271
PubChem SID
24856037
162231543
24901742
PubChem CID
62087
FEMA ID
3502
Council of Europe Number
760
Flavis Number
12.024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.838854  H Acceptors
H Donor LogD (pH = 5.5) 0.6940902 
LogD (pH = 7.4) 0.6926443  Log P 0.69410866 
Molar Refractivity 29.546 cm3 Polarizability 11.773973 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
53 °C/10 mmHg(lit.) expand Show data source
59-61 °C/10 mmHg(lit.) expand Show data source
Flash Point
134.6 °F expand Show data source
143.6 °F expand Show data source
57 °C expand Show data source
62 °C expand Show data source
Density
0.999 g/mL at 25 °C(lit.) expand Show data source
1.013 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4779(lit.) expand Show data source
n20/D 1.48(lit.) expand Show data source
Hydrophobicity(logP)
0.292 expand Show data source
Organoleptic
sulfurous; alliaceous (onion, garlic); meaty 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
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
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
95% expand Show data source
97% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Linear Formula
CH3CH(OH)CH(SH)CH3 expand Show data source
CH3CH(SH)CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W350206 external link
Biochem/physiol Actions
Taste at 4 ppm
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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