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MFCD00236386 molecular structure
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4-methyl-octahydro-2-benzofuran-1,3-dione

ChemBase ID: 91410
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
O1C(=O)C2C(CCCC2C1=O)C
Canonical SMILES:
CC1CCCC2C1C(=O)OC2=O
InChI:
InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChIKey:
QXBYUPMEYVDXIQ-UHFFFAOYSA-N

Cite this record

CBID:91410 http://www.chembase.cn/molecule-91410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-octahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
4-methyl-hexahydro-2-benzofuran-1,3-dione
Synonyms
Hexahydro-3-methylphthalic anhydride
MDL Number
MFCD00236386
PubChem SID
162078109
PubChem CID
92666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 92666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5340921  LogD (pH = 7.4) 1.5340921 
Log P 1.5340921  Molar Refractivity 41.429 cm3
Polarizability 16.734009 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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