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31366-07-1 molecular structure
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3,3-dimethyl-1-phenylbutan-1-one

ChemBase ID: 257687
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
C(=O)(CC(C)(C)C)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CC(C)(C)C
InChI:
InChI=1S/C12H16O/c1-12(2,3)9-11(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKey:
RAGQNMUFPJIWQE-UHFFFAOYSA-N

Cite this record

CBID:257687 http://www.chembase.cn/molecule-257687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-1-phenylbutan-1-one
IUPAC Traditional name
3,3-dimethyl-1-phenylbutan-1-one
Synonyms
3,3-dimethyl-1-phenylbutan-1-one
CAS Number
31366-07-1
MDL Number
MFCD03841073
PubChem SID
164313597
PubChem CID
10866868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39809 external link Add to cart Please log in.
Data Source Data ID
PubChem 10866868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.452482  H Acceptors
H Donor LogD (pH = 5.5) 3.2630641 
LogD (pH = 7.4) 3.2630641  Log P 3.2630641 
Molar Refractivity 54.7124 cm3 Polarizability 21.458044 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.437 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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