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95306-94-8 molecular structure
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4-formyl-2,6-dimethylphenyl acetate

ChemBase ID: 312679
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
c1(c(cc(cc1C)C=O)C)OC(=O)C
Canonical SMILES:
O=Cc1cc(C)c(c(c1)C)OC(=O)C
InChI:
InChI=1S/C11H12O3/c1-7-4-10(6-12)5-8(2)11(7)14-9(3)13/h4-6H,1-3H3
InChIKey:
TVTIBBMRARODJH-UHFFFAOYSA-N

Cite this record

CBID:312679 http://www.chembase.cn/molecule-312679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-formyl-2,6-dimethylphenyl acetate
IUPAC Traditional name
4-formyl-2,6-dimethylphenyl acetate
Synonyms
4-formyl-2,6-dimethylphenyl acetate
CAS Number
95306-94-8
MDL Number
MFCD08753030

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3198519  LogD (pH = 7.4) 2.3198519 
Log P 2.3198519  Molar Refractivity 53.8568 cm3
Polarizability 20.185593 Å3 Polar Surface Area 43.37 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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