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199177-25-8 molecular structure
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propan-2-yl 2-(4-formylphenoxy)acetate

ChemBase ID: 312033
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
C(=O)(OC(C)C)COc1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)OCC(=O)OC(C)C
InChI:
InChI=1S/C12H14O4/c1-9(2)16-12(14)8-15-11-5-3-10(7-13)4-6-11/h3-7,9H,8H2,1-2H3
InChIKey:
SIPMCPQKUMPVBW-UHFFFAOYSA-N

Cite this record

CBID:312033 http://www.chembase.cn/molecule-312033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-(4-formylphenoxy)acetate
IUPAC Traditional name
isopropyl 2-(4-formylphenoxy)acetate
Synonyms
isopropyl (4-formylphenoxy)acetate
CAS Number
199177-25-8
MDL Number
MFCD04327989

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 7731199 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 22.891016 Å3 Polar Surface Area 52.6 Å2
H Acceptors H Donor
LogD (pH = 5.5) 1.9253372  LogD (pH = 7.4) 1.9253372 
Log P 1.9253372  Molar Refractivity 59.1263 cm3

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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