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ISOBUTANE - Compound Summary (CID 6360)

Depositor-Supplied Synonyms: (Total: 26)
Display: Next 10 | All | Sort:
ISOBUTANE
2-Methylpropane
Trimethylmethane
Propane, 2-methyl-
1,1-Dimethylethane
Isobutane (NF)
A 31 (hydrocarbon)
Caswell No. 503A
Alkanes, C4-5
Butane, branched and linear


Properties Computed from Structure:
Molecular Weight58.1222 [g/mol]
Molecular FormulaC4H10
XLogP3-AA2.1
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count0
Exact Mass58.07825
MonoIsotopic Mass58.07825
Topological Polar Surface Area0
Heavy Atom Count4
Formal Charge0
Complexity4.8
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: 2-methylpropane
Canonical SMILES: CC(C)C
InChI: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
InChIKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N


Compound Information:
CID 6360   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 9 Links

Similar Compounds: 47 Links
Similar Conformers: 112 Links    View Conformers


Substance Information:
Substances:
    All: 900 Links
    Same structure: 45 Links
    Mixture: 855 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   ChEBI ( 1 )
SID 8146146 - External ID: CHEBI:30363
   DiscoveryGate ( 1 )
SID 8154025 - External ID: 6360
   LeadScope ( 1 )
SID 50021806 - External ID: LS-120832
   NextBio ( 1 )
SID 53102541 - External ID: 6360

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15146256 - External ID: 00122391

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 47206466 - External ID: D04623

Physical Properties: 2 Links
   NIST ( 1 )
SID 10328284 - External ID: 2395173417
   NIST Chemistry WebBook ( 1 )
SID 10534833 - External ID: 2395173417

Substance Vendors: 32 Links
   ChemSpider ( 30 )   
   Sigma-Aldrich ( 2 )
SID 24857785 - External ID: 295450_ALDRICH
SID 24878426 - External ID: 539821_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6531135 - External ID: 5339657

Toxicology: 4 Links
   ChemIDplus ( 1 )
SID 149306 - External ID: 000075285
   EPA DSSTox ( 3 )
SID 48416798 - External ID: 26402
SID 48418914 - External ID: 28518
SID 48419035 - External ID: 28639
     

2D

3D
Compound ID6360
Molecular Weight58.1222 [g/mol]
Molecular FormulaC4H10
XLogP3-AA2.1
H-Bond Donor0
H-Bond Acceptor0


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