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3-Butylphenol - Compound Summary (CID 19994)

Depositor-Supplied Synonyms: (Total: 6)
Sort:
3-Butylphenol
m-Butylphenol
Phenol, 3-butyl-
PHENOL, m-BUTYL-
EINECS 223-790-0
4074-43-5


Properties Computed from Structure:
Molecular Weight150.21756 [g/mol]
Molecular FormulaC10H14O
XLogP33.5
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count9
Exact Mass150.104465
MonoIsotopic Mass150.104465
Topological Polar Surface Area20.2
Heavy Atom Count11
Formal Charge0
Complexity101
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-butylphenol
Canonical SMILES: CCCCC1=CC(=CC=C1)O
InChI: InChI=1S/C10H14O/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8,11H,2-3,5H2,1H3
InChIKey: MQSXUKPGWMJYBT-UHFFFAOYSA-N


Compound Information:
CID 19994   
Create Date: 2005-03-27


Similar Compounds: 1152 Links
Similar Conformers: 782 Links    View Conformers


Substance Information:
Substances:
    All: 11 Links
    Same structure: 7 Links
    Mixture: 4 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8164798 - External ID: 19994

Physical Properties: 2 Links
   NIST ( 1 )
SID 10487808 - External ID: 466670943
   NIST Chemistry WebBook ( 1 )
SID 10521955 - External ID: 466670943

Substance Vendors: 3 Links
   ChemSpider ( 3 )
SID 39653415 - External ID: 11450147
SID 41736971 - External ID: 16197674
SID 29287518 - External ID: 18835

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 162845 - External ID: 004074435
     

2D

3D
Compound ID19994
Molecular Weight150.21756 [g/mol]
Molecular FormulaC10H14O
XLogP33.5
H-Bond Donor1
H-Bond Acceptor1


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