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n-Butyl isovalerate - Compound Summary (CID 7981)

Depositor-Supplied Synonyms: (Total: 27)
Display: Next 10 | All | Sort:
n-Butyl isovalerate
1-Butyl isovalerate
Butyl isopentanoate
BUTYL ISOVALERATE
Butyl isovalerianate
Butyl 3-methylbutyrate
n-Butyl isopentanoate
Isovaleric acid, butyl ester
Butyl 3-methylbutanoate
n-Butyl 3-methylbutanoate


Properties Computed from Structure:
Molecular Weight158.23802 [g/mol]
Molecular FormulaC9H18O2
XLogP3-AA2.6
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count6
Exact Mass158.13068
MonoIsotopic Mass158.13068
Topological Polar Surface Area26.3
Heavy Atom Count11
Formal Charge0
Complexity108
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: butyl 3-methylbutanoate
Canonical SMILES: CCCCOC(=O)CC(C)C
InChI: InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChIKey: AYWJSCLAAPJZEF-UHFFFAOYSA-N


Compound Information:
CID 7981   
Create Date: 2005-03-26


Similar Compounds: 122 Links
Similar Conformers: 151 Links    View Conformers


Substance Information:
Substances: 14 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8155524 - External ID: 7981
   DTP/NCI ( 1 )
SID 72178 - External ID: 6187
   LeadScope ( 1 )
SID 49856481 - External ID: LS-2602

Physical Properties: 3 Links
   MP Biomedicals ( 1 )
SID 56366483 - External ID: 202809
   NIST ( 1 )
SID 10344981 - External ID: 1089541780
   NIST Chemistry WebBook ( 1 )
SID 10503710 - External ID: 1089541780

Substance Vendors: 7 Links
   ChemSpider ( 2 )
SID 32567604 - External ID: 14418430
SID 29226738 - External ID: 7693
   MP Biomedicals ( 1 )
SID 56366483 - External ID: 202809
   Sigma-Aldrich ( 4 )
SID 24866668 - External ID: 42580_FLUKA
SID 24881753 - External ID: 59858_FLUKA
SID 24900928 - External ID: W221805_ALDRICH
SID 24900929 - External ID: W221813_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6061173 - External ID: 6686633

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 151095 - External ID: 000109193
     

2D

3D
Compound ID7981
Molecular Weight158.23802 [g/mol]
Molecular FormulaC9H18O2
XLogP3-AA2.6
H-Bond Donor0
H-Bond Acceptor2


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