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30711-40-1 molecular structure
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1-(thiophen-2-yl)heptan-1-one

ChemBase ID: 302214
Molecular Formular: C11H16OS
Molecular Mass: 196.30914
Monoisotopic Mass: 196.09218613
SMILES and InChIs

SMILES:
CCCCCCC(=O)c1cccs1
Canonical SMILES:
CCCCCCC(=O)c1cccs1
InChI:
InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
InChIKey:
BDNFJEMAAFFMFH-UHFFFAOYSA-N

Cite this record

CBID:302214 http://www.chembase.cn/molecule-302214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(thiophen-2-yl)heptan-1-one
IUPAC Traditional name
1-(thiophen-2-yl)heptan-1-one
Synonyms
1-(2-Thenoyl)hexane
2-(Heptanoyl)thiophene
2-(庚酰)噻吩
CAS Number
30711-40-1
MDL Number
MFCD00052588
Beilstein Number
119280

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L10938 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 16.008677  H Acceptors
H Donor LogD (pH = 5.5) 3.9225852 
LogD (pH = 7.4) 3.9225852  Log P 3.9225852 
Molar Refractivity 56.3816 cm3 Polarizability 21.934557 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
154-156°C/15mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Density
1.026 expand Show data source
Refractive Index
1.5210 expand Show data source
Safety Statements
24/25 expand Show data source
TSCA Listed
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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