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Olivetolic Acid

CAT: 0572-TRC-O533005-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O533005-500MGSize:500 mg
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CAS Number
491-72-5
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCCCCc1cc(O)cc(O)c1C(=O)O
Molecular Formula
C12 H16 O4
Molecular Weight
224.25
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
Additionnal Information
IUPAC name: 2,4-dihydroxy-6-pentyl-benzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Olivetolic Acid

Olivetolic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a member of benzoic acids, a monocarboxylic acid, a polyketide and a member of resorcinols. It is functionally related to an olivetol. It is a conjugate acid of an olivetolate.

CAS Number491-72-5
PubChem CID2826719
IUPAC Name2,4-dihydroxy-6-pentylbenzoic acid
Molecular FormulaC12H16O4
Molecular Weight224.25
XLogP3.7
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity229
SMILES
CCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
InChIKey
SXFKFRRXJUJGSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Olivetolic Acid
CAS: 491-72-5
CID: 2826719
Formula: C12H16O4
MW: 224.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.25
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass224.10485899
Monoisotopic Mass224.10485899
Topological Polar Surface Area77.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity229
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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