ContaminantDB: Olivetol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:59:04 UTC

Update Date

2016-11-09 01:15:32 UTC

Accession Number

CHEM017165

Identification

Common Name

Olivetol

Class

Small Molecule

Description

A member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dihydroxyamylbenzene	ChEBI
5-(1-Pentyl)resorcinol	ChEBI
5-N-Amylresorcinol	ChEBI
5-N-Pentylresorcinol	ChEBI
5-Pentyl-1,3-benzenediol	ChEBI
5-Pentylresorcinol	ChEBI
5-Pentyl-1,3-dihydroxybenzene	MeSH

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Mass

180.247 g/mol

Monoisotopic Mass

180.115 g/mol

CAS Registry Number

500-66-3

IUPAC Name

5-pentylbenzene-1,3-diol

Traditional Name

olivetol

SMILES

CCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3

InChI Key

IRMPFYJSHJGOPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:66960 )
a polyketide (CPD-11505 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.66	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.46 m³·mol⁻¹	ChemAxon
Polarizability	20.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-004i-0900000000-d6ab1a87cd12170e30e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-004i-0900000000-08e75a3ec8b391af31f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-004r-0900000000-b5bd5b70e60a159f9a97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-000i-2900000000-6654e991c84d8be5b023	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-000i-0900000000-49289c01d32c453da253	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-004i-9000000000-95f0b83f30231c8e411e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-001i-9100000000-aacfeaee96fd16381618	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-001i-0900000000-b554d32a464b468c05bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-001i-0900000000-a85fec2fa8529fc9aa86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-001i-1900000000-96fd9aaebd08ec35aea3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-01q9-1900000000-09b64037bfc4950ebe46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-03e9-2900000000-1e86a76d9c4d19f127f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-03e9-2900000000-ec7f2733de2322c99f7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-03di-3900000000-811cf0fc373fbd9993a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-03di-2900000000-ac506bb5f76000dbc348	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-03di-3900000000-3ba96b8005bed29e9898	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-03xr-7900000000-d6a168e00e61684bd970	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-014i-9400000000-7bf074d2c163ef0c5926	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-014i-9200000000-a8ac196f569109b5689d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-2b51125fdab1503a976c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-6900000000-31eff310f44ceb5dcc02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-0f90bce0ab5f63155dcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-ca82e79fbf79ca0aeb5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-7e4ce1c9c3b768b7af03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-3900000000-7394a2b1fb73433cfdbf	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-11505

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Olivetol

Chemspider ID

Not Available

ChEBI ID

66960

PubChem Compound ID

10377

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19454282

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22802619

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=6512535

Olivetol (CHEM017165)

Structure for CHEM017165: Olivetol