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105-01-1 molecular structure
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2-methylpropyl 3-(furan-2-yl)propanoate

ChemBase ID: 110751
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
CC(C)COC(=O)CCc1ccco1
Canonical SMILES:
CC(COC(=O)CCc1ccco1)C
InChI:
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKey:
SVDPTFHRRNUNRS-UHFFFAOYSA-N

Cite this record

CBID:110751 http://www.chembase.cn/molecule-110751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl 3-(furan-2-yl)propanoate
IUPAC Traditional name
2-methylpropyl 3-(furan-2-yl)propanoate
Synonyms
ISOBUTYLFURYLPROPIONATE
CAS Number
105-01-1
PubChem SID
162095840
PubChem CID
7733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05216198 external link Add to cart Please log in.
Data Source Data ID
PubChem 7733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.350099  LogD (pH = 7.4) 2.350099 
Log P 2.350099  Molar Refractivity 53.0248 cm3
Polarizability 20.856466 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216198 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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