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6628-89-3 molecular structure
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4-(2,4-dimethoxyphenyl)hexan-3-one

ChemBase ID: 110293
Molecular Formular: C14H20O3
Molecular Mass: 236.3068
Monoisotopic Mass: 236.1412445
SMILES and InChIs

SMILES:
CCC(C(=O)CC)c1ccc(OC)cc1OC
Canonical SMILES:
CCC(c1ccc(cc1OC)OC)C(=O)CC
InChI:
InChI=1S/C14H20O3/c1-5-11(13(15)6-2)12-8-7-10(16-3)9-14(12)17-4/h7-9,11H,5-6H2,1-4H3
InChIKey:
MFEDPAWDBIPBCL-UHFFFAOYSA-N

Cite this record

CBID:110293 http://www.chembase.cn/molecule-110293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-dimethoxyphenyl)hexan-3-one
IUPAC Traditional name
4-(2,4-dimethoxyphenyl)hexan-3-one
Synonyms
3-(2',4'-DIMETHOXYPHENYL)-4-HEXANONE
CAS Number
6628-89-3
PubChem SID
162095937
PubChem CID
246539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214459 external link Add to cart Please log in.
Data Source Data ID
PubChem 246539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.080599  H Acceptors
H Donor LogD (pH = 5.5) 3.3133678 
LogD (pH = 7.4) 3.3133678  Log P 3.3133678 
Molar Refractivity 67.6455 cm3 Polarizability 26.479628 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214459 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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