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2938-48-9 molecular structure
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3,3-dimethyloxane-2,6-dione

ChemBase ID: 109574
Molecular Formular: C7H10O3
Molecular Mass: 142.1525
Monoisotopic Mass: 142.06299418
SMILES and InChIs

SMILES:
CC1(C)CCC(=O)OC1=O
Canonical SMILES:
O=C1OC(=O)CCC1(C)C
InChI:
InChI=1S/C7H10O3/c1-7(2)4-3-5(8)10-6(7)9/h3-4H2,1-2H3
InChIKey:
PAVNZLVXYJDFNR-UHFFFAOYSA-N

Cite this record

CBID:109574 http://www.chembase.cn/molecule-109574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyloxane-2,6-dione
IUPAC Traditional name
3,3-dimethyloxane-2,6-dione
Synonyms
α,α-DIMETHYLGLUTARIC ANHYDRIDE
3,3-Dimethyldihydro-2H-pyran-2,6(3H)-dione
2,2-Dimethylglutaric anhydride
2,2-二甲基戊酸酐
2,2-二甲基戊二酸酐
CAS Number
2938-48-9
EC Number
220-922-9
MDL Number
MFCD00006682
Beilstein Number
117056
PubChem SID
162095330
24893489
PubChem CID
76247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2792583  LogD (pH = 7.4) 1.2792583 
Log P 1.2792583  Molar Refractivity 34.0081 cm3
Polarizability 13.792176 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)
Melting Point
34-38 °C(lit.) expand Show data source
35-38°C expand Show data source
Boiling Point
175-180 °C/60 mmHg(lit.) expand Show data source
270°C 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
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H10O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211636 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D159603 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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