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7786-58-5 | Butanoic acid,3-methyl-, octyl ester
CAS No: 7786-58-5 Catalog No: AG005EQZ MDL No:
Product Description
Catalog Number:
AG005EQZ
Chemical Name:
Butanoic acid,3-methyl-, octyl ester
CAS Number:
7786-58-5
Molecular Formula:
C13H26O2
Molecular Weight:
214.3443
IUPAC Name:
octyl 3-methylbutanoate
InChI:
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
InChI Key:
FUBGRVHGQADOJI-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)CC(C)C
EC Number:
232-100-7
UNII:
TR83HG1KKX
NSC Number:
21891
FEMA Number:
2814
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.193g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.349g/mol
Monoisotopic Mass:
214.193g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| Headspace-solid phase microextraction coupled to gas chromatography-combustion-isotope ratio mass spectrometer and to enantioselective gas chromatography for strawberry flavoured food quality control. | Journal of chromatography. A 20111021 |
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