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3075-23-8 molecular structure
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1-(ethylsulfanyl)butane-1,3-dione

ChemBase ID: 144428
Molecular Formular: C6H10O2S
Molecular Mass: 146.2074
Monoisotopic Mass: 146.04015056
SMILES and InChIs

SMILES:
CCSC(=O)CC(=O)C
Canonical SMILES:
CCSC(=O)CC(=O)C
InChI:
InChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey:
OMERQNHZTBWLMZ-UHFFFAOYSA-N

Cite this record

CBID:144428 http://www.chembase.cn/molecule-144428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(ethylsulfanyl)butane-1,3-dione
IUPAC Traditional name
1-(ethylsulfanyl)butane-1,3-dione
Synonyms
3-Oxobutanethioic acid S-ethyl ester
S-Ethyl acetothioacetate
CAS Number
3075-23-8
MDL Number
MFCD18781860
PubChem SID
162238643
PubChem CID
538325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707317 external link Add to cart Please log in.
Data Source Data ID
PubChem 538325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.995108  H Acceptors
H Donor LogD (pH = 5.5) 1.3853812 
LogD (pH = 7.4) 1.384294  Log P 1.1520618 
Molar Refractivity 38.4015 cm3 Polarizability 15.046878 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
176 °F expand Show data source
80 °C expand Show data source
Density
1.092 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.495 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
90% expand Show data source
Empirical Formula (Hill Notation)
C6H10O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707317 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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