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n-Butylacetylene - Compound Summary (CID 12732)

Depositor-Supplied Synonyms: (Total: 15)
Display: Next 5 | All | Sort:
n-Butylacetylene
Butylacetylene
1-HEXYNE
Hex-1-yne
HEXYNE
244422_ALDRICH
NSC 9709
53080_FLUKA
EINECS 211-736-9
NSC9709


Properties Computed from Structure:
Molecular Weight82.1436 [g/mol]
Molecular FormulaC6H10
XLogP3-AA2.4
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count2
Exact Mass82.07825
MonoIsotopic Mass82.07825
Topological Polar Surface Area0
Heavy Atom Count6
Formal Charge0
Complexity53.7
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: hex-1-yne
Canonical SMILES: CCCCC#C
InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
InChIKey: CGHIBGNXEGJPQZ-UHFFFAOYSA-N


Compound Information:
CID 12732   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 20 Links
Similar Conformers: 310 Links    View Conformers


Substance Information:
Substances:
    All: 107 Links
    Same structure: 30 Links
    Mixture: 77 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8159556 - External ID: 12732
   DTP/NCI ( 1 )
SID 75087 - External ID: 9709
   LeadScope ( 1 )
SID 49976781 - External ID: LS-75744

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56283635 - External ID: 13659

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15170376 - External ID: 00060778

Physical Properties: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3139407 - External ID: sGP@DkWj`@
   ChemSynthesis ( 1 )
SID 56283635 - External ID: 13659
   MP Biomedicals ( 1 )
SID 51072917 - External ID: 209732
   NIST ( 1 )
SID 10349741 - External ID: 21319028
   NIST Chemistry WebBook ( 1 )
SID 10532927 - External ID: 21319028
   NMRShiftDB ( 1 )
SID 587035 - External ID: 10005631

Substance Vendors: 19 Links
   ChemExper Chemical Directory ( 1 )
SID 3139407 - External ID: sGP@DkWj`@
   ChemSpider ( 14 )   
   ChemSynthesis ( 1 )
SID 56283635 - External ID: 13659
   MP Biomedicals ( 1 )
SID 51072917 - External ID: 209732
   Sigma-Aldrich ( 2 )
SID 24854675 - External ID: 244422_ALDRICH
SID 24877774 - External ID: 53080_FLUKA

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6186125 - External ID: 6529425

Toxicology: 2 Links
   ChemIDplus ( 2 )
SID 156071 - External ID: 000693027
SID 175471 - External ID: 026856304
     

2D

3D
Compound ID12732
Molecular Weight82.1436 [g/mol]
Molecular FormulaC6H10
XLogP3-AA2.4
H-Bond Donor0
H-Bond Acceptor0
  Links


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