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65383-62-2 molecular structure
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7-ethoxy-6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 137379
Molecular Formular: C14H18O4
Molecular Mass: 250.29032
Monoisotopic Mass: 250.12050906
SMILES and InChIs

SMILES:
CCOc1cc2c(cc1OC)C(=O)CC(O2)(C)C
Canonical SMILES:
CCOc1cc2OC(C)(C)CC(=O)c2cc1OC
InChI:
InChI=1S/C14H18O4/c1-5-17-13-7-11-9(6-12(13)16-4)10(15)8-14(2,3)18-11/h6-7H,5,8H2,1-4H3
InChIKey:
RLHYNOURTBSPDN-UHFFFAOYSA-N

Cite this record

CBID:137379 http://www.chembase.cn/molecule-137379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-ethoxy-6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
7-ethoxy-6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one
Synonyms
2,2-Dimethyl-7-ethoxy-6-methoxy-4-chromanone
2,2-二甲基-7-乙氧基-6-甲氧基-4-二氢色原酮
CAS Number
65383-62-2
MDL Number
MFCD00012093
PubChem SID
162231642
PubChem CID
688105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
296236 external link Add to cart Please log in.
Data Source Data ID
PubChem 688105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.032679  H Acceptors
H Donor LogD (pH = 5.5) 2.050181 
LogD (pH = 7.4) 2.050181  Log P 2.050181 
Molar Refractivity 67.7963 cm3 Polarizability 26.425922 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C14H18O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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