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35086-59-0 molecular structure
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3-acetyl-5-(acetyloxy)phenyl acetate

ChemBase ID: 89406
Molecular Formular: C12H12O5
Molecular Mass: 236.22068
Monoisotopic Mass: 236.06847348
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1)OC(=O)C)OC(=O)C)C
Canonical SMILES:
CC(=O)Oc1cc(OC(=O)C)cc(c1)C(=O)C
InChI:
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
InChIKey:
QODJHYBESCIPOG-UHFFFAOYSA-N

Cite this record

CBID:89406 http://www.chembase.cn/molecule-89406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-5-(acetyloxy)phenyl acetate
IUPAC Traditional name
3-acetyl-5-(acetyloxy)phenyl acetate
Synonyms
3′,5′-Diacetoxyacetophenone
3',5'-Diacetoxyacetophenone 97%
3′,5′-二乙酰氧基苯乙酮
CAS Number
35086-59-0
EC Number
252-354-2
MDL Number
MFCD00008702
Beilstein Number
3140104
PubChem SID
24847328
162076286
PubChem CID
688015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.726866  H Acceptors
H Donor LogD (pH = 5.5) 0.7454153 
LogD (pH = 7.4) 0.7454153  Log P 0.7454153 
Molar Refractivity 58.7256 cm3 Polarizability 22.984337 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-94 °C(lit.) expand Show data source
94-96°C expand Show data source
Storage Warning
Irritant 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
97% expand Show data source
Linear Formula
(CH3CO2)2C6H3COCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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