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362049-51-2 molecular structure
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methyl 4-hydroxy(2H4)benzoate

ChemBase ID: 174109
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)OC)O
Canonical SMILES:
COC(=O)c1ccc(cc1)O
InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey:
LXCFILQKKLGQFO-UHFFFAOYSA-N

Cite this record

CBID:174109 http://www.chembase.cn/molecule-174109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy(2H4)benzoate
IUPAC Traditional name
methyl 4-hydroxy(2H4)benzoate
Synonyms
4-Hydroxybenzoic Acid-d4 Methyl Ester
4-Carbomethoxyphenol-d4
4-Methoxycarbonylphenol-d4
4-Hydroxymethylbenzoate-d4
Danisol M-d4
E 218-d4
Killitol-d4
Maseptol-d4
Mekkings M-d4
Metaben-d4
Metagin-d4
Paridol-d4
Preserval-d4
Solbrol-d4
Methyl Paraben-d4
CAS Number
362049-51-2
PubChem SID
164230019
PubChem CID
71750518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325663 external link Add to cart
PubChem 71750518 external link
Data Source Data ID Price
TRC
M325663 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.503116  H Acceptors
H Donor LogD (pH = 5.5) 1.6727294 
LogD (pH = 7.4) 1.6404235  Log P 1.6731575 
Molar Refractivity 40.0642 cm3 Polarizability 15.394193 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
125-127°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325663 external link
Labelled Methylparaben (M325660). It is used as preservative in foods, beverages and cosmetics.

REFERENCES

REFERENCES

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  • • Goodwin, M., et al.: Science, 203, 559 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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