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88339-43-9 molecular structure
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3-acetyl-2,4,6-trimethylbenzaldehyde

ChemBase ID: 310572
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
c1(c(c(cc(c1C=O)C)C)C(=O)C)C
Canonical SMILES:
O=Cc1c(C)cc(c(c1C)C(=O)C)C
InChI:
InChI=1S/C12H14O2/c1-7-5-8(2)12(10(4)14)9(3)11(7)6-13/h5-6H,1-4H3
InChIKey:
OHFVIORELMJQOG-UHFFFAOYSA-N

Cite this record

CBID:310572 http://www.chembase.cn/molecule-310572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-2,4,6-trimethylbenzaldehyde
IUPAC Traditional name
3-acetyl-2,4,6-trimethylbenzaldehyde
Synonyms
3-acetyl-2,4,6-trimethylbenzaldehyde
CAS Number
88339-43-9
MDL Number
MFCD00194531

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.78366  LogD (pH = 7.4) 2.78366 
Log P 2.78366  Molar Refractivity 58.1684 cm3
Polarizability 21.24986 Å3 Polar Surface Area 34.14 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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