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90-26-6 molecular structure
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2-phenylbutanamide

ChemBase ID: 110997
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
CCC(C(=O)N)c1ccccc1
Canonical SMILES:
CCC(c1ccccc1)C(=O)N
InChI:
InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)
InChIKey:
UNFGQCCHVMMMRF-UHFFFAOYSA-N

Cite this record

CBID:110997 http://www.chembase.cn/molecule-110997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylbutanamide
IUPAC Traditional name
benzeneacetamide, α-ethyl-
Synonyms
2-Phenylbutyramide
α-PHENYL-N-BUTYRAMIDE
2-苯基丁酰胺
CAS Number
90-26-6
EC Number
201-980-4
MDL Number
MFCD00025511
PubChem SID
162097035
PubChem CID
7011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.579952  H Acceptors
H Donor LogD (pH = 5.5) 1.7916064 
LogD (pH = 7.4) 1.7916064  Log P 1.7916064 
Molar Refractivity 48.3633 cm3 Polarizability 18.904356 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
ES4955000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217359 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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