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5-Butylresorcinol

CAT: 0572-TRC-B850055-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B850055-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
46113-76-2
Synonyms
5-Butyl-1,3-benzenediol; 5-Butylresorcin
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCCc1cc(O)cc(O)c1
Molecular Formula
C10H14O2
Molecular Weight
166.22
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Butylbenzene-1,3-diol
CAS Number46113-76-2
PubChem CID14739871
IUPAC Name5-butylbenzene-1,3-diol
Molecular FormulaC10H14O2
Molecular Weight166.22
XLogP3.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity115
SMILES
CCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C10H14O2/c1-2-3-4-8-5-9(11)7-10(12)6-8/h5-7,11-12H,2-4H2,1H3
InChIKey
JOZMGUQZTOWLAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Butylbenzene-1,3-diol
CAS: 46113-76-2
CID: 14739871
Formula: C10H14O2
MW: 166.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.22
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass166.099379685
Monoisotopic Mass166.099379685
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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