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Isoamyl nonoate - Compound Summary (CID 522676)

Depositor-Supplied Synonyms: (Total: 15)
Display: Next 5 | All | Sort:
Isoamyl nonoate
Isoamyl nonanoate
Isoamyl nonylate
Isopentyl nonylate
Isoamyl pelargonate
Isopentyl nonanoate
Isopentyl pelargonate
3-Methylbutyl nonanoate
3-Methylbutyl pelargonate
Nonanoic acid, 3-methylbutyl ester


Properties Computed from Structure:
Molecular Weight228.37092 [g/mol]
Molecular FormulaC14H28O2
XLogP3-AA5.3
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count11
Exact Mass228.20893
MonoIsotopic Mass228.20893
Topological Polar Surface Area26.3
Heavy Atom Count16
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 3-methylbutyl nonanoate
Canonical SMILES: CCCCCCCCC(=O)OCCC(C)C
InChI: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,
1-3H3
InChIKey: SHGMLOSSRPFLKG-UHFFFAOYSA-N


Compound Information:
CID 522676   
Create Date: 2005-03-27


Similar Compounds: 399 Links
Similar Conformers: 47 Links    View Conformers


Substance Information:
Substances: 7 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8672037 - External ID: 522676

Physical Properties: 2 Links
   NIST ( 1 )
SID 10353090 - External ID: 3976398533
   NIST Chemistry WebBook ( 1 )
SID 10535682 - External ID: 3976398533

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID 39350862 - External ID: 455934
   Sigma-Aldrich ( 1 )
SID 24900843 - External ID: W207802_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6000599 - External ID: 6694610

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 204210 - External ID: 007779706
     

2D

3D
Compound ID522676
Molecular Weight228.37092 [g/mol]
Molecular FormulaC14H28O2
XLogP3-AA5.3
H-Bond Donor0
H-Bond Acceptor2


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