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876709-19-2 molecular structure
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3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde

ChemBase ID: 16740
Molecular Formular: C14H18O3
Molecular Mass: 234.29092
Monoisotopic Mass: 234.12559444
SMILES and InChIs

SMILES:
c1(c(cc(cc1OC)C=O)CC=C)OCCC
Canonical SMILES:
CCCOc1c(CC=C)cc(cc1OC)C=O
InChI:
InChI=1S/C14H18O3/c1-4-6-12-8-11(10-15)9-13(16-3)14(12)17-7-5-2/h4,8-10H,1,5-7H2,2-3H3
InChIKey:
FZBZSICHGJRTAK-UHFFFAOYSA-N

Cite this record

CBID:16740 http://www.chembase.cn/molecule-16740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde
IUPAC Traditional name
3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde
Synonyms
3-Allyl-5-methoxy-4-propoxy-benzaldehyde
3-allyl-5-methoxy-4-propoxybenzaldehyde
CAS Number
876709-19-2
MDL Number
MFCD06751685
PubChem SID
160980047
PubChem CID
3152851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3152851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3483067  LogD (pH = 7.4) 3.3483067 
Log P 3.3483067  Molar Refractivity 69.1283 cm3
Polarizability 26.219582 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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