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646-01-5 molecular structure
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3-(methylsulfanyl)propanoic acid

ChemBase ID: 302307
Molecular Formular: C4H8O2S
Molecular Mass: 120.17012
Monoisotopic Mass: 120.0245005
SMILES and InChIs

SMILES:
CSCCC(=O)O
Canonical SMILES:
CSCCC(=O)O
InChI:
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey:
CAOMCZAIALVUPA-UHFFFAOYSA-N

Cite this record

CBID:302307 http://www.chembase.cn/molecule-302307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylsulfanyl)propanoic acid
IUPAC Traditional name
3-methylthiopropionic acid
Synonyms
3-(Methylthio)propionic acid
3-(甲基硫代)丙酸
CAS Number
646-01-5
EC Number
211-460-9
MDL Number
MFCD00059635
Beilstein Number
1743054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L12861 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6764345  H Acceptors
H Donor LogD (pH = 5.5) -0.04865659 
LogD (pH = 7.4) -1.8264986  Log P 0.83479756 
Molar Refractivity 29.7249 cm3 Polarizability 11.712828 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 16°C expand Show data source
Boiling Point
244-247°C expand Show data source
Flash Point
104°C(219°F) expand Show data source
Density
1.16 expand Show data source
Refractive Index
1.4885 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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