Showing Compound Pentenol (FDB007044)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:25 UTC

Update date

2019-11-26 03:01:26 UTC

Primary ID

FDB007044

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentenol

Description

Pentenol, also known as pent-4-en-1-ol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Pentenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Pentenol can be found in black elderberry, which makes pentenol a potential biomarker for the consumption of this food product.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Allylethyl alcohol	biospider
4-Penten-1-ol	biospider
4-Pentene-1-ol	biospider
4-Pentenol	biospider
4-Pentenol-1	biospider
4-Pentenyl alcohol	biospider
CH2=CHCH2CH2CH2OH	biospider
Pent-4-en-1-ol	MeSH
pent-4-en-1-ol	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	42.8 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.95	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	-1.9	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	3	ChemAxon
Refractivity	26.78 m³·mol⁻¹	ChemAxon
Polarizability	10.33 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

Chemical Formula

C5H10O

IUPAC name

pent-4-en-1-ol

InChI Identifier

InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2

InChI Key

LQAVWYMTUMSFBE-UHFFFAOYSA-N

Isomeric SMILES

OCCCC=C

Average Molecular Weight

86.1323

Monoisotopic Molecular Weight

86.073164942

Classification

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Boiling Pt : 141 oC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	57 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Pentenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-ae43ee9bd421e4d32724	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-9000000000-48ba8707d84f080104bc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-3b1a97106b7e77cef390	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-4ee749bafc085053fc3d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-3fdcc7da5feb28ca7d0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-c5682f0b5d790ce2da3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9000000000-ae79795ef4c89b3ae5ff	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13181

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

PENTENOL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Pentenol (FDB007044)

Structure for FDB007044 (Pentenol)