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MFCD06411106 molecular structure
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methyl 3,5-bis(acetyloxy)benzoate

ChemBase ID: 90091
Molecular Formular: C12H12O6
Molecular Mass: 252.22008
Monoisotopic Mass: 252.0633881
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1)OC(=O)C)OC(=O)C)OC
Canonical SMILES:
COC(=O)c1cc(OC(=O)C)cc(c1)OC(=O)C
InChI:
InChI=1S/C12H12O6/c1-7(13)17-10-4-9(12(15)16-3)5-11(6-10)18-8(2)14/h4-6H,1-3H3
InChIKey:
XZEYNOHQYSXYEQ-UHFFFAOYSA-N

Cite this record

CBID:90091 http://www.chembase.cn/molecule-90091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,5-bis(acetyloxy)benzoate
IUPAC Traditional name
methyl 3,5-bis(acetyloxy)benzoate
Synonyms
Methyl 3,5-diacetoxybenzoate
MDL Number
MFCD06411106
PubChem SID
162076946
PubChem CID
7474700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 7474700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1912447  LogD (pH = 7.4) 1.1912447 
Log P 1.1912447  Molar Refractivity 60.3481 cm3
Polarizability 23.72125 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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