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20828-66-4 molecular structure
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methyl 4-(thiophen-2-yl)butanoate

ChemBase ID: 250903
Molecular Formular: C9H12O2S
Molecular Mass: 184.25538
Monoisotopic Mass: 184.05580062
SMILES and InChIs

SMILES:
s1c(ccc1)CCCC(=O)OC
Canonical SMILES:
COC(=O)CCCc1cccs1
InChI:
InChI=1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3
InChIKey:
FUTXOYOSYBCRBT-UHFFFAOYSA-N

Cite this record

CBID:250903 http://www.chembase.cn/molecule-250903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(thiophen-2-yl)butanoate
IUPAC Traditional name
methyl 4-(thiophen-2-yl)butanoate
Synonyms
methyl 4-thien-2-ylbutanoate
CAS Number
20828-66-4
MDL Number
MFCD07687093
PubChem SID
164306813
PubChem CID
140766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-15453 external link Add to cart Please log in.
Data Source Data ID
PubChem 140766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5589068  LogD (pH = 7.4) 2.5589068 
Log P 2.5589068  Molar Refractivity 48.3806 cm3
Polarizability 18.967546 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
227 - 231°C expand Show data source
Hydrophobicity(logP)
2.304 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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