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53088-69-0 molecular structure
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methyl 2-(3-methylphenyl)acetate

ChemBase ID: 287333
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
O=C(OC)Cc1cccc(C)c1
Canonical SMILES:
COC(=O)Cc1cccc(c1)C
InChI:
InChI=1S/C10H12O2/c1-8-4-3-5-9(6-8)7-10(11)12-2/h3-6H,7H2,1-2H3
InChIKey:
AWTKFTNNPQGGLX-UHFFFAOYSA-N

Cite this record

CBID:287333 http://www.chembase.cn/molecule-287333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-methylphenyl)acetate
IUPAC Traditional name
methyl 2-(3-methylphenyl)acetate
Synonyms
Methyl 2-(m-tolyl)acetate
CAS Number
53088-69-0
MDL Number
MFCD00968468
PubChem SID
180672864
PubChem CID
5135288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD138731 Please log in.
Data Source Data ID
PubChem 5135288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2703094  LogD (pH = 7.4) 2.2703094 
Log P 2.2703094  Molar Refractivity 47.1759 cm3
Polarizability 18.377134 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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