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5703-24-2 molecular structure
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2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

ChemBase ID: 53008
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)Cc1cc(c(cc1)O)OC
Canonical SMILES:
O=CCc1ccc(c(c1)OC)O
InChI:
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
InChIKey:
GOQGGGANVKPMNH-UHFFFAOYSA-N

Cite this record

CBID:53008 http://www.chembase.cn/molecule-53008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
IUPAC Traditional name
homovanillin
Synonyms
2-(4-Hydroxy-3-methoxyphenyl)acetaldehyde
CAS Number
5703-24-2
MDL Number
MFCD08703370
PubChem SID
162057771
PubChem CID
151276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057726 external link Add to cart Please log in.
Data Source Data ID
PubChem 151276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.938884  H Acceptors
H Donor LogD (pH = 5.5) 0.9911256 
LogD (pH = 7.4) 0.9898956  Log P 0.99114126 
Molar Refractivity 44.8843 cm3 Polarizability 17.214533 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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