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MFCD03093066 molecular structure
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2-ethoxy-5-(propan-2-yl)benzaldehyde

ChemBase ID: 50129
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1(cc(ccc1OCC)C(C)C)C=O
Canonical SMILES:
CCOc1ccc(cc1C=O)C(C)C
InChI:
InChI=1S/C12H16O2/c1-4-14-12-6-5-10(9(2)3)7-11(12)8-13/h5-9H,4H2,1-3H3
InChIKey:
JRNUZAFECPVETB-UHFFFAOYSA-N

Cite this record

CBID:50129 http://www.chembase.cn/molecule-50129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-5-(propan-2-yl)benzaldehyde
IUPAC Traditional name
2-ethoxy-5-isopropylbenzaldehyde
Synonyms
2-Ethoxy-5-isopropylbenzaldehyde
MDL Number
MFCD03093066
PubChem SID
162054892
PubChem CID
53409129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53409129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.129894  LogD (pH = 7.4) 3.129894 
Log P 3.129894  Molar Refractivity 58.0446 cm3
Polarizability 22.02899 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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