Home > Compound List > Compound details
MFCD06246765 molecular structure
click picture or here to close

4-(cyclopropylmethoxy)-3-(propan-2-yl)benzaldehyde

ChemBase ID: 50093
Molecular Formular: C14H18O2
Molecular Mass: 218.29152
Monoisotopic Mass: 218.13067982
SMILES and InChIs

SMILES:
c1(c(OCC2CC2)ccc(c1)C=O)C(C)C
Canonical SMILES:
O=Cc1ccc(c(c1)C(C)C)OCC1CC1
InChI:
InChI=1S/C14H18O2/c1-10(2)13-7-12(8-15)5-6-14(13)16-9-11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3
InChIKey:
WPGUPSKGCFOOBV-UHFFFAOYSA-N

Cite this record

CBID:50093 http://www.chembase.cn/molecule-50093.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(cyclopropylmethoxy)-3-(propan-2-yl)benzaldehyde
IUPAC Traditional name
4-(cyclopropylmethoxy)-3-isopropylbenzaldehyde
Synonyms
4-(Cyclopropylmethoxy)-3-isopropylbenzaldehyde
MDL Number
MFCD06246765
PubChem SID
162054856
PubChem CID
53409931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053582 external link Add to cart Please log in.
Data Source Data ID
PubChem 53409931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5536633  LogD (pH = 7.4) 3.5536633 
Log P 3.5536633  Molar Refractivity 65.238 cm3
Polarizability 24.983007 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle