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81995-32-6 molecular structure
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2-(2-methylpropoxy)benzaldehyde

ChemBase ID: 25939
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
c1(c(OCC(C)C)cccc1)C=O
Canonical SMILES:
O=Cc1ccccc1OCC(C)C
InChI:
InChI=1S/C11H14O2/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-7,9H,8H2,1-2H3
InChIKey:
XRBSUVTUCVHXRB-UHFFFAOYSA-N

Cite this record

CBID:25939 http://www.chembase.cn/molecule-25939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylpropoxy)benzaldehyde
IUPAC Traditional name
2-(2-methylpropoxy)benzaldehyde
Synonyms
2-Isobutoxybenzaldehyde
CAS Number
81995-32-6
MDL Number
MFCD03422397
PubChem SID
160989246
PubChem CID
3857528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3857528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.77238  LogD (pH = 7.4) 2.77238 
Log P 2.77238  Molar Refractivity 52.8494 cm3
Polarizability 20.265604 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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