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2538-98-9 molecular structure
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3-methoxy-4-(propan-2-yloxy)benzaldehyde

ChemBase ID: 17472
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
c1(c(cc(C=O)cc1)OC)OC(C)C
Canonical SMILES:
COc1cc(C=O)ccc1OC(C)C
InChI:
InChI=1S/C11H14O3/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3
InChIKey:
BSVXIKDDVDCMIO-UHFFFAOYSA-N

Cite this record

CBID:17472 http://www.chembase.cn/molecule-17472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-(propan-2-yloxy)benzaldehyde
IUPAC Traditional name
4-isopropoxy-3-methoxybenzaldehyde
Synonyms
4-Isopropoxy-3-methoxy-benzaldehyde
4-isopropoxy-3-methoxybenzaldehyde
CAS Number
2538-98-9
MDL Number
MFCD00837588
PubChem SID
160980779
PubChem CID
708253

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1437886  LogD (pH = 7.4) 2.1437886 
Log P 2.1437886  Molar Refractivity 54.7358 cm3
Polarizability 20.942057 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.288 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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