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20240-58-8 molecular structure
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4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde

ChemBase ID: 17619
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C=O)OC)O)CC=C
Canonical SMILES:
C=CCc1cc(C=O)cc(c1O)OC
InChI:
InChI=1S/C11H12O3/c1-3-4-9-5-8(7-12)6-10(14-2)11(9)13/h3,5-7,13H,1,4H2,2H3
InChIKey:
IJGXTTPJTDSRBO-UHFFFAOYSA-N

Cite this record

CBID:17619 http://www.chembase.cn/molecule-17619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde
IUPAC Traditional name
4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde
Synonyms
3-Allyl-4-hydroxy-5-methoxy-benzaldehyde
3-allyl-4-hydroxy-5-methoxybenzaldehyde
4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde
CAS Number
20240-58-8
MDL Number
MFCD01590282
PubChem SID
160980926
PubChem CID
1533806

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6249256  H Acceptors
H Donor LogD (pH = 5.5) 2.319862 
LogD (pH = 7.4) 2.122075  Log P 2.3230822 
Molar Refractivity 55.3734 cm3 Polarizability 20.62497 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 82°C expand Show data source
Partition Coefficient
2.205 expand Show data source
Hydrophobicity(logP)
2.307 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
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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