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38422-62-7 molecular structure
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5-tert-butyl-2-methylfuran-3-carboxylic acid

ChemBase ID: 73557
Molecular Formular: C10H14O3
Molecular Mass: 182.21636
Monoisotopic Mass: 182.09429431
SMILES and InChIs

SMILES:
o1c(c(cc1C(C)(C)C)C(=O)O)C
Canonical SMILES:
OC(=O)c1cc(oc1C)C(C)(C)C
InChI:
InChI=1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)
InChIKey:
NWWAPYOVUAEIJB-UHFFFAOYSA-N

Cite this record

CBID:73557 http://www.chembase.cn/molecule-73557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-2-methylfuran-3-carboxylic acid
IUPAC Traditional name
5-tert-butyl-2-methylfuran-3-carboxylic acid
Synonyms
5-tert-Butyl-2-methylfuran-3-carboxylic acid
5-tert-Butyl-2-methyl-3-furoic acid
5-(tert-Butyl)-2-methylfuran-3-carboxylic acid
5-(tert-Butyl)-3-carboxy-2-methylfuran
5-(tert-Butyl)-2-methyl-3-furoic acid
5-叔丁基-2-甲基呋喃-3-羧酸
CAS Number
38422-62-7
MDL Number
MFCD00221068
PubChem SID
162038476
PubChem CID
2742176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2742176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1351137  H Acceptors
H Donor LogD (pH = 5.5) 1.0554172 
LogD (pH = 7.4) -0.64084554  Log P 2.435693 
Molar Refractivity 49.5207 cm3 Polarizability 18.608196 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89-92°C expand Show data source
90-94°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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