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MFCD00444187 molecular structure
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2-(cyclopentyloxy)-3-methoxybenzaldehyde

ChemBase ID: 17916
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
c1(c(cccc1OC)C=O)OC1CCCC1
Canonical SMILES:
COc1cccc(c1OC1CCCC1)C=O
InChI:
InChI=1S/C13H16O3/c1-15-12-8-4-5-10(9-14)13(12)16-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKey:
KVYXIZHHZDPYQE-UHFFFAOYSA-N

Cite this record

CBID:17916 http://www.chembase.cn/molecule-17916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclopentyloxy)-3-methoxybenzaldehyde
IUPAC Traditional name
2-(cyclopentyloxy)-3-methoxybenzaldehyde
Synonyms
2-Cyclopentyloxy-3-methoxy-benzaldehyde
MDL Number
MFCD00444187
PubChem SID
160981223
PubChem CID
6484666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
019977 external link Add to cart Please log in.
Data Source Data ID
PubChem 6484666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7251074  LogD (pH = 7.4) 2.7251074 
Log P 2.7251074  Molar Refractivity 61.9816 cm3
Polarizability 23.898178 Å3 Polar Surface Area 35.53 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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