Home > Compound List > Compound details
MFCD06248744 molecular structure
click picture or here to close

4-propoxy-3-propylbenzaldehyde

ChemBase ID: 50115
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCCC)CCC
Canonical SMILES:
CCCc1cc(C=O)ccc1OCCC
InChI:
InChI=1S/C13H18O2/c1-3-5-12-9-11(10-14)6-7-13(12)15-8-4-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKey:
AXXUWTQJDNRUCE-UHFFFAOYSA-N

Cite this record

CBID:50115 http://www.chembase.cn/molecule-50115.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propoxy-3-propylbenzaldehyde
IUPAC Traditional name
4-propoxy-3-propylbenzaldehyde
Synonyms
4-Propoxy-3-propylbenzaldehyde
MDL Number
MFCD06248744
PubChem SID
162054878
PubChem CID
53410162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053604 external link Add to cart Please log in.
Data Source Data ID
PubChem 53410162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8099658  LogD (pH = 7.4) 3.8099658 
Log P 3.8099658  Molar Refractivity 62.621 cm3
Polarizability 23.872618 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