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2439-43-2 molecular structure
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2-phenylbutanal

ChemBase ID: 176528
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
c1cccc(c1)C(CC)C=O
Canonical SMILES:
CCC(c1ccccc1)C=O
InChI:
InChI=1S/C10H12O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey:
DIBSCKQIZZVKMG-UHFFFAOYSA-N

Cite this record

CBID:176528 http://www.chembase.cn/molecule-176528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylbutanal
IUPAC Traditional name
2-phenylbutanal
Synonyms
α-Ethylbenzeneacetaldehyde
2-Phenylbutanal
NSC 37492
2-PhenylbutyraldehydeDISCONTINUED
2-phenylbutanal
CAS Number
2439-43-2
MDL Number
MFCD09835587
PubChem SID
164232438
PubChem CID
235759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.093084  H Acceptors
H Donor LogD (pH = 5.5) 2.4399328 
LogD (pH = 7.4) 2.4399328  Log P 2.4399328 
Molar Refractivity 45.6157 cm3 Polarizability 17.78433 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)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
Hydrophobicity(logP)
2.622 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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