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38430-55-6 molecular structure
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ethyl 4-acetylbenzoate

ChemBase ID: 140097
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
CCOC(=O)c1ccc(cc1)C(=O)C
Canonical SMILES:
CCOC(=O)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKey:
GLOAPLPTWAXAIG-UHFFFAOYSA-N

Cite this record

CBID:140097 http://www.chembase.cn/molecule-140097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-acetylbenzoate
IUPAC Traditional name
ethyl 4-acetylbenzoate
Synonyms
Ethyl 4-acetylbenzoate
ethyl 4-acetylbenzoate
4-乙酰基苯甲酸乙酯
CAS Number
38430-55-6
MDL Number
MFCD00013241
PubChem SID
24859322
162234341
PubChem CID
600911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 600911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.745556  H Acceptors
H Donor LogD (pH = 5.5) 1.8911783 
LogD (pH = 7.4) 1.8911783  Log P 1.8911783 
Molar Refractivity 53.2347 cm3 Polarizability 20.32744 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55 - 57°C expand Show data source
55-57 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.217 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Linear Formula
CH3COC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 322520 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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