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Methyl isovalerate

CAS No.:
556-24-1
Catalog Number:
AG00358Y
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
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Product Description
Catalog Number:
AG00358Y
Chemical Name:
Methyl isovalerate
CAS Number:
556-24-1
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
MDL Number:
MFCD00042866
IUPAC Name:
methyl 3-methylbutanoate
InChI:
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChI Key:
OQAGVSWESNCJJT-UHFFFAOYSA-N
SMILES:
COC(=O)CC(C)C
EC Number:
209-117-3
UNII:
QPS4788198
FEMA Number:
2753
UN Number:
2400
Properties
Complexity:
76.6  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.084g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
116.16g/mol
Monoisotopic Mass:
116.084g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
Changes in key odorants of raw coffee beans during storage under defined conditions. Journal of agricultural and food chemistry 20070711
Properties