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117421-34-8 | Butanoic acid, 3-methyl-, 1-methylbutyl ester
CAS No: 117421-34-8 Catalog No: AG000EAI MDL No:
Product Description
Catalog Number:
AG000EAI
Chemical Name:
Butanoic acid, 3-methyl-, 1-methylbutyl ester
CAS Number:
117421-34-8
Molecular Formula:
C10H20O2
Molecular Weight:
172.2646
IUPAC Name:
pentan-2-yl 3-methylbutanoate
InChI:
InChI=1S/C10H20O2/c1-5-6-9(4)12-10(11)7-8(2)3/h8-9H,5-7H2,1-4H3
InChI Key:
DUJBVANUBSYWGF-UHFFFAOYSA-N
SMILES:
CCCC(OC(=O)CC(C)C)C
Properties
Complexity:
130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.146g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.268g/mol
Monoisotopic Mass:
172.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Insect signalling: components of giant hornet alarm pheromone. | Nature 20030807 |
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