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10250-48-3 molecular structure
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methyl 3,3-dimethylbutanoate

ChemBase ID: 112646
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
COC(=O)CC(C)(C)C
Canonical SMILES:
COC(=O)CC(C)(C)C
InChI:
InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3
InChIKey:
DXBOTVWRXLQVMG-UHFFFAOYSA-N

Cite this record

CBID:112646 http://www.chembase.cn/molecule-112646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,3-dimethylbutanoate
IUPAC Traditional name
methyl 3,3-dimethylbutanoate
Synonyms
METHYL-tert-BUTYL ACETATE
tert-Butylacetic acid methyl ester
Methyl 3,3-dimethylbutyrate
Methyl tert-butylacetate
叔丁乙酸甲酯
CAS Number
10250-48-3
EC Number
233-590-5
MDL Number
MFCD00043646
Beilstein Number
1747895
PubChem SID
162098308
PubChem CID
66298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6547191  LogD (pH = 7.4) 1.6547191 
Log P 1.6547191  Molar Refractivity 35.6644 cm3
Polarizability 14.389824 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126-128°C expand Show data source
Flash Point
24°C(75°F) expand Show data source
Refractive Index
1.3995 expand Show data source
UN Number
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225145 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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