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145742-40-1 molecular structure
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5-(butan-2-yl)-2-methoxybenzaldehyde

ChemBase ID: 50132
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1(cc(ccc1OC)C(CC)C)C=O
Canonical SMILES:
CCC(c1ccc(c(c1)C=O)OC)C
InChI:
InChI=1S/C12H16O2/c1-4-9(2)10-5-6-12(14-3)11(7-10)8-13/h5-9H,4H2,1-3H3
InChIKey:
RUNRWJJIDVWRIQ-UHFFFAOYSA-N

Cite this record

CBID:50132 http://www.chembase.cn/molecule-50132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(butan-2-yl)-2-methoxybenzaldehyde
IUPAC Traditional name
2-methoxy-5-(sec-butyl)benzaldehyde
Synonyms
5-(sec-Butyl)-2-methoxybenzaldehyde
CAS Number
145742-40-1
MDL Number
MFCD06246085
PubChem SID
162054895
PubChem CID
53410182

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 53410182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2176547  LogD (pH = 7.4) 3.2176547 
Log P 3.2176547  Molar Refractivity 57.897 cm3
Polarizability 22.028976 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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