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17771-33-4 molecular structure
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7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 59767
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
c12c(C(=O)CC(O1)(C)C)ccc(c2)O
Canonical SMILES:
O=C1CC(C)(C)Oc2c1ccc(c2)O
InChI:
InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
InChIKey:
PHEWNYMTGPOCOP-UHFFFAOYSA-N

Cite this record

CBID:59767 http://www.chembase.cn/molecule-59767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
7-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one
Synonyms
7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
7-hydroxy-2,2-dimethylchroman-4-one
CAS Number
17771-33-4
MDL Number
MFCD00100268
PubChem SID
162064530
PubChem CID
600902

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8006997  H Acceptors
H Donor LogD (pH = 5.5) 1.7029976 
LogD (pH = 7.4) 1.5610026  Log P 1.7051502 
Molar Refractivity 52.1022 cm3 Polarizability 20.147537 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170°C expand Show data source
Hydrophobicity(logP)
2.481 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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