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5438-24-4 molecular structure
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5,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

ChemBase ID: 42999
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O1C(=O)C2C(C1=O)CC(=C(C2)C)C
Canonical SMILES:
O=C1OC(=O)C2C1CC(=C(C2)C)C
InChI:
InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3
InChIKey:
UJYUDTPLHOZSGT-UHFFFAOYSA-N

Cite this record

CBID:42999 http://www.chembase.cn/molecule-42999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Synonyms
5,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CAS Number
5438-24-4
MDL Number
MFCD00177933
PubChem SID
162047762
PubChem CID
226297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 226297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3718739  LogD (pH = 7.4) 1.3718739 
Log P 1.3718739  Molar Refractivity 46.561 cm3
Polarizability 18.315548 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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