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2311-46-8 | N-Caproic Acid Isopropyl Ester
CAS No: 2311-46-8 Catalog No: AG003SVB MDL No:MFCD00059436
Product Description
Catalog Number:
AG003SVB
Chemical Name:
N-Caproic Acid Isopropyl Ester
CAS Number:
2311-46-8
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
MDL Number:
MFCD00059436
IUPAC Name:
propan-2-yl hexanoate
InChI:
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChI Key:
JSHDAORXSNJOBA-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)OC(C)C
EC Number:
219-000-9
UNII:
84AO2UI60U
FEMA Number:
2950
Properties
Complexity:
108
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.131g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.241g/mol
Monoisotopic Mass:
158.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Queen volatiles as a modulator of Tetragonisca angustula drone behavior. | Journal of chemical ecology 20111101 |
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