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872183-70-5 molecular structure
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4-ethoxy-2-methyl-5-(propan-2-yl)benzaldehyde

ChemBase ID: 311678
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
c1(cc(c(cc1OCC)C)C=O)C(C)C
Canonical SMILES:
CCOc1cc(C)c(cc1C(C)C)C=O
InChI:
InChI=1S/C13H18O2/c1-5-15-13-6-10(4)11(8-14)7-12(13)9(2)3/h6-9H,5H2,1-4H3
InChIKey:
AJEMGCWPWNRYNF-UHFFFAOYSA-N

Cite this record

CBID:311678 http://www.chembase.cn/molecule-311678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-2-methyl-5-(propan-2-yl)benzaldehyde
IUPAC Traditional name
4-ethoxy-5-isopropyl-2-methylbenzaldehyde
Synonyms
4-ethoxy-5-isopropyl-2-methylbenzaldehyde
CAS Number
872183-70-5
MDL Number
MFCD02629704

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) 3.6433153  LogD (pH = 7.4) 3.6433153 
Log P 3.6433153  Molar Refractivity 63.0858 cm3
Polarizability 23.794203 Å3 Polar Surface Area 26.3 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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