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34246-54-3 molecular structure
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3-ethylbenzaldehyde

ChemBase ID: 287357
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
O=Cc1cccc(CC)c1
Canonical SMILES:
CCc1cccc(c1)C=O
InChI:
InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3
InChIKey:
LLYXUFQXCNIGDG-UHFFFAOYSA-N

Cite this record

CBID:287357 http://www.chembase.cn/molecule-287357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylbenzaldehyde
IUPAC Traditional name
3-ethylbenzaldehyde
Synonyms
3-Ethylbenzaldehyde
CAS Number
34246-54-3
MDL Number
MFCD09263482
PubChem SID
180672888
PubChem CID
118623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6437383  LogD (pH = 7.4) 2.6437383 
Log P 2.6437383  Molar Refractivity 42.2842 cm3
Polarizability 15.839259 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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