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n-butyl n-butyrate - Compound Summary (CID 7983)

structure


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


Literature

Literature Keyword Mining Tool


Depositor-Supplied Synonyms: (Total: 29)
Display: Next 10 | All | Sort:
Butyl butyrate
Butyl butanoate
Butyl butylate
n-Butyl butyrate
n-Butyl butanoate
1-Butyl butyrate
Butyric acid, butyl ester
Butanoic acid, butyl ester
n-Butyl n-butanoate
N-BUTYL N-BUTYRATE


Properties Computed from Structure:
Molecular Weight144.21144 [g/mol]
Molecular FormulaC8H16O2
XLogP3-AA2.2
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count6
Exact Mass144.11503
MonoIsotopic Mass144.11503
Topological Polar Surface Area26.3
Heavy Atom Count10
Formal Charge0
Complexity89.3
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 butanoate
Canonical SMILES: CCCCOC(=O)CCC
InChI: InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N


Compound Information:
CID 7983   
Create Date: 2005-03-26


Similar Compounds: 76 Links
Similar Conformers: 479 Links    View Conformers


Substance Information:
Substances:
    All: 29 Links
    Same structure: 24 Links
    Mixture: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8155525 - External ID: 7983
   DTP/NCI ( 1 )
SID 74153 - External ID: 8458
   LeadScope ( 1 )
SID 49856473 - External ID: LS-2593

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56279332 - External ID: 9356

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14793839 - External ID: 00339636

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3140426 - External ID: HedD@@QIeUvjj`@@
   ChemSynthesis ( 1 )
SID 56279332 - External ID: 9356
   MP Biomedicals ( 1 )
SID 56366462 - External ID: 201808
   NIST ( 1 )
SID 10353920 - External ID: 1949011583
   NIST Chemistry WebBook ( 1 )
SID 10503714 - External ID: 1949011583

Substance Vendors: 16 Links
   ChemExper Chemical Directory ( 1 )
SID 3140426 - External ID: HedD@@QIeUvjj`@@
   ChemSpider ( 7 )   
   ChemSynthesis ( 1 )
SID 56279332 - External ID: 9356
   MP Biomedicals ( 1 )
SID 56366462 - External ID: 201808
   Sigma-Aldrich ( 5 )   
   ZINC ( 1 )
SID 12076515 - External ID: ZINC01586750

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 4693305 - External ID: 6529782
   ZINC ( 1 )
SID 12076515 - External ID: ZINC01586750

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 151097 - External ID: 000109217
     

2D

3D
Compound ID7983
Molecular Weight144.21144 [g/mol]
Molecular FormulaC8H16O2
XLogP3-AA2.2
H-Bond Donor0
H-Bond Acceptor2


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