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4670-56-8 molecular structure
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methyl 2-hydroxy-4-methylbenzoate

ChemBase ID: 88442
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O(C(=O)c1c(cc(cc1)C)O)C
Canonical SMILES:
COC(=O)c1ccc(cc1O)C
InChI:
InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3
InChIKey:
UITFCFWKYAOJEJ-UHFFFAOYSA-N

Cite this record

CBID:88442 http://www.chembase.cn/molecule-88442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-4-methylbenzoate
IUPAC Traditional name
methyl 2-hydroxy-4-methylbenzoate
Synonyms
Methyl 4-methylsalicylate
Methyl m-cresotate
Methyl 2-hydroxy-4-methylbenzoate
CAS Number
4670-56-8
MDL Number
MFCD00020130
PubChem SID
162075398
PubChem CID
78400

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.826553  H Acceptors
H Donor LogD (pH = 5.5) 2.8365586 
LogD (pH = 7.4) 2.8349679  Log P 2.8365788 
Molar Refractivity 45.1054 cm3 Polarizability 17.130913 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
28°C expand Show data source
Boiling Point
242°C expand Show data source
Hydrophobicity(logP)
2.834 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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