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23786-13-2 molecular structure
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methyl 2-(4-methylphenyl)acetate

ChemBase ID: 130560
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
Cc1ccc(cc1)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1ccc(cc1)C
InChI:
InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
InChIKey:
LSAGWGNECLEVPE-UHFFFAOYSA-N

Cite this record

CBID:130560 http://www.chembase.cn/molecule-130560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-methylphenyl)acetate
IUPAC Traditional name
methyl 2-(4-methylphenyl)acetate
Synonyms
Methyl 4-methylphenylacetate
methyl 2-(4-methylphenyl)acetate
4-甲基苯乙酸甲酯
对甲苯基乙酸甲酯
CAS Number
23786-13-2
EC Number
245-885-6
MDL Number
MFCD00056243
PubChem SID
24897017
162224838
PubChem CID
90265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90265 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 18.377104 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.319 expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
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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