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64360-47-0 molecular structure
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methyl 2-(4-hydroxy-3-methylphenyl)acetate

ChemBase ID: 293629
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O=C(OC)Cc1ccc(O)c(C)c1
Canonical SMILES:
COC(=O)Cc1ccc(c(c1)C)O
InChI:
InChI=1S/C10H12O3/c1-7-5-8(3-4-9(7)11)6-10(12)13-2/h3-5,11H,6H2,1-2H3
InChIKey:
UBFCYPQWMPUWJN-UHFFFAOYSA-N

Cite this record

CBID:293629 http://www.chembase.cn/molecule-293629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-hydroxy-3-methylphenyl)acetate
IUPAC Traditional name
methyl 2-(4-hydroxy-3-methylphenyl)acetate
Synonyms
Methyl 2-(4-hydroxy-3-methylphenyl)acetate
CAS Number
64360-47-0
MDL Number
MFCD08234607
PubChem SID
180679160
PubChem CID
12347940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12347940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9667252  LogD (pH = 7.4) 1.9652371 
Log P 1.9667442  Molar Refractivity 49.1568 cm3
Polarizability 18.990503 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.856504 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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