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34552-04-0 molecular structure
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3,3-dimethyl-1-(pyridin-2-yl)butan-2-one

ChemBase ID: 81113
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
n1c(cccc1)CC(=O)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)Cc1ccccn1
InChI:
InChI=1S/C11H15NO/c1-11(2,3)10(13)8-9-6-4-5-7-12-9/h4-7H,8H2,1-3H3
InChIKey:
BCCWJSAFGSJLPD-UHFFFAOYSA-N

Cite this record

CBID:81113 http://www.chembase.cn/molecule-81113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-1-(pyridin-2-yl)butan-2-one
IUPAC Traditional name
3,3-dimethyl-1-(pyridin-2-yl)butan-2-one
Synonyms
3,3-dimethyl-1-pyridin-2-ylbutan-2-one
CAS Number
34552-04-0
MDL Number
MFCD00052630
PubChem SID
162068232
PubChem CID
2776947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23748 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.46026  H Acceptors
H Donor LogD (pH = 5.5) 2.8786166 
LogD (pH = 7.4) 2.9079454  Log P 2.908334 
Molar Refractivity 52.0902 cm3 Polarizability 20.552704 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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