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617-05-0 molecular structure
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ethyl 4-hydroxy-3-methoxybenzoate

ChemBase ID: 89676
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)O)OC)OCC
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)OC)O
InChI:
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChIKey:
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Cite this record

CBID:89676 http://www.chembase.cn/molecule-89676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-3-methoxybenzoate
IUPAC Traditional name
ethyl 4-hydroxy-3-methoxybenzoate
Synonyms
Vanillic acid ethyl ester
Ethyl vanillate
Ethyl 4-hydroxy-3-methoxybenzoate
Ethyl vanillate
Ethyl 4-hydroxy-3-methoxybenzoate
香草酸乙酯
CAS Number
617-05-0
EC Number
210-503-9
MDL Number
MFCD00017269
Beilstein Number
2100025
PubChem SID
162076539
PubChem CID
12038

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.994152  H Acceptors
H Donor LogD (pH = 5.5) 1.872156 
LogD (pH = 7.4) 1.8614601  Log P 1.8722942 
Molar Refractivity 51.276 cm3 Polarizability 19.745869 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42-46°C expand Show data source
43-45°C expand Show data source
Boiling Point
293°C expand Show data source
RTECS
YW5425000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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