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19438-60-9 molecular structure
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5-methyl-octahydro-2-benzofuran-1,3-dione

ChemBase ID: 148761
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
CC1CCC2C(C1)C(=O)OC2=O
Canonical SMILES:
CC1CCC2C(C1)C(=O)OC2=O
InChI:
InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChIKey:
FKBMTBAXDISZGN-UHFFFAOYSA-N

Cite this record

CBID:148761 http://www.chembase.cn/molecule-148761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-octahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
5-methyl-hexahydro-2-benzofuran-1,3-dione
Synonyms
Hexahydro-4-methylphthalic anhydride
4-Methyl-1,2-cyclohexanedicarboxylic anhydride, mixture of isomers
5-Methylhexahydroisobenzofuran-1,3-dione
4-Methyl-1,2-cyclohexanedicarboxylic anhydride
Hexahydro-4-methylphthalic anhydride, mixture of cis and trans
4-甲基-1,2-环己二羧酸酐, 异构体的混合物
4-甲基-1,2-环己二羧酸酐
氢化-4-甲苯酐,顺反异构体混合物
CAS Number
19438-60-9
EC Number
243-072-0
MDL Number
MFCD00005927
PubChem SID
162242936
24848987
PubChem CID
86876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 86876 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
119-121°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.162 expand Show data source
1.162 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4770 expand Show data source
n20/D 1.477(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
41-42/43 expand Show data source
42/43 expand Show data source
Safety Statements
22-24-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H334 expand Show data source
H334-H317 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
P285-P261-P280-P302+P352-P321-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H12O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 149934 external link
Packaging
25, 500 g in glass bottle
3 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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