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76230-27-8 molecular structure
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6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

ChemBase ID: 272624
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
c12c(occ2)CC(CC1=O)(C)C
Canonical SMILES:
O=C1CC(C)(C)Cc2c1cco2
InChI:
InChI=1S/C10H12O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-4H,5-6H2,1-2H3
InChIKey:
RVZYKXUAFRJYAT-UHFFFAOYSA-N

Cite this record

CBID:272624 http://www.chembase.cn/molecule-272624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
IUPAC Traditional name
6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
Synonyms
6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
6,6-dimethyl-6,7-dihydro-1-benzofuran-4(5H)-one
CAS Number
76230-27-8
MDL Number
MFCD03011697
PubChem SID
164328534
PubChem CID
1523226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1523226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.609072  H Acceptors
H Donor LogD (pH = 5.5) 1.7725301 
LogD (pH = 7.4) 1.7725301  Log P 1.7725301 
Molar Refractivity 45.8953 cm3 Polarizability 17.569666 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.339 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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