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190064-28-9 molecular structure
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5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione

ChemBase ID: 35354
Molecular Formular: C14H16O4
Molecular Mass: 248.27444
Monoisotopic Mass: 248.10485899
SMILES and InChIs

SMILES:
C1(c2cc(c(cc2)OC)OC)CC(=O)CC(=O)C1
Canonical SMILES:
COc1cc(ccc1OC)C1CC(=O)CC(=O)C1
InChI:
InChI=1S/C14H16O4/c1-17-13-4-3-9(7-14(13)18-2)10-5-11(15)8-12(16)6-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKey:
IRKIDJHFWYGNFG-UHFFFAOYSA-N

Cite this record

CBID:35354 http://www.chembase.cn/molecule-35354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
IUPAC Traditional name
5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
Synonyms
5-[3,4-(Dimethoxy)phenyl]-1,3-cyclohexanedione
5-(3,4-Dimethoxyphenyl)cyclohexane-1,3-dione
5-[3,4-(二甲氧基)苯基]-1,3-环己二酮
CAS Number
190064-28-9
MDL Number
MFCD01954969
PubChem SID
24878274
160998661
PubChem CID
854135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 854135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.761635  H Acceptors
H Donor LogD (pH = 5.5) 1.9261539 
LogD (pH = 7.4) 1.9079165  Log P 1.9263915 
Molar Refractivity 66.5106 cm3 Polarizability 25.845533 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-170 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3O)2C6H3C6H7O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 539902 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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