Cannabis Compound Database: Showing Compound Card for 3-Pentanol (CDB000533)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References Show 2 proteins XML

Record Information

Version

1.0

Created at

2020-03-19 00:42:14 UTC

Updated at

2020-12-07 19:07:30 UTC

CannabisDB ID

CDB000533

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

3-Pentanol

Description

3-Pentanol, also known as (C2H5)2choh or 3-pentyl alcohol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R, R'=alkyl, aryl). 3-Pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Pentanol is a sweet, fruit, and herbal tasting compound. 3-Pentanol has been detected, but not quantified in, prickly pears. This could make 3-pentanol a potential biomarker for the consumption of these foods. 3-Pentanol is one of eight isomers of amyl alcohol. An amyl alcohol is any of 8 alcohols with the formula C5H12O. A mixture of amyl alcohols (also called amyl alcohol) can be obtained from fusel alcohol. Amyl alcohol is used as a solvent and in esterfication, by which is produced amyl acetate and other important products. The name amyl alcohol without further specification applies to the normal (straight-chain) form, 1-pentanol.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(C2H5)2choh	ChEBI
1-Ethyl-1-propanol	ChEBI
3-Pentanol	ChEBI
3-Pentyl alcohol	ChEBI
Diethyl carbinol	ChEBI
Isoamyl alcohol	ChEBI
Pentanol-3	ChEBI
Sec-amyl alcohol	ChEBI
Sec-pentanol	ChEBI
Sec-pentyl alcohol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.15

Monoisotopic Molecular Weight

88.0888

IUPAC Name

pentan-3-ol

Traditional Name

3-pentanol

CAS Registry Number

584-02-1

SMILES

CCC(O)CC

InChI Identifier

InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

InChI Key

AQIXEPGDORPWBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:77519 )

Ontology

Role

Industrial application:

Food and nutrition:

Flavoring agent

Personal care products:

Perfuming agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.22	ALOGPS
logP	1.3	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.48 m³·mol⁻¹	ChemAxon
Polarizability	11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-e64ea9482a134b64ca60	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9000000000-22e624e212516c9bdcf0	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-4472bf3dc5ac9186cfcb	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-a9965ed5f9b638066365	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-97eaae02bdad4b161c55	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-9000000000-ba851c071a2279611a0e	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-ed4d4b51d175c6022c88	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-510db6aa17eae30a6eaf	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1da3cfde243ec41433d5	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-b889088fa29812fa8318	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-d6390cf6923303aed574	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9000000000-088ed77f90ff750efde7	2021-10-21	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Taste receptor type 1 member 3	TAS1R3	1p36.33	Q7RTX0	details
Taste receptor type 1 member 2	TAS1R2	1p36.13	Q8TE23	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0303831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029632

KNApSAcK ID

C00053663

Chemspider ID

10947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Pentanol

METLIN ID

Not Available

PubChem Compound

11428

PDB ID

Not Available

ChEBI ID

77519

References

General References

Not Available

Showing Compound Card for 3-Pentanol (CDB000533)

Structure for CDB000533 (3-Pentanol)