AFCDB: Allyl alcohol (FDB008312)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:01 UTC

Update date

2020-02-24 19:10:52 UTC

Primary ID

FDB008312

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Allyl alcohol

Description

Present in garlic (Allium sativum) Allyl alcohol is an organic compound with the structural formula CH2=CHCH2OH. Like many alcohols, it is a water soluble, colourless liquid, but it is more toxic than typical small alcohols. Allyl alcohol is used as a raw material for the production of glycerol, but is used as a precursor to many specialized compounds. Allyl alcohol is the smallest representative of the allylic alcohols. Allyl alcohol is found in many foods, some of which are jute, common pea, sago palm, and sapodilla.

CAS Number

107-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	210 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	0.21	ChemAxon
logS	0.56	ALOGPS
pKa (Strongest Acidic)	16.16	ChemAxon
pKa (Strongest Basic)	-2.3	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	1	ChemAxon
Refractivity	17.42 m³·mol⁻¹	ChemAxon
Polarizability	6.39 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

C3H6O

IUPAC name

prop-2-en-1-ol

InChI Identifier

InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

InChI Key

XXROGKLTLUQVRX-UHFFFAOYSA-N

Isomeric SMILES

OCC=C

Average Molecular Weight

58.0791

Monoisotopic Molecular Weight

58.041864814

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

propenol (CHEBI:16605 )
Pesticides (C02001 )
a small molecule (ALLYL-ALCOHOL )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Mp -129°	DFC
Boiling Point	Bp 96-97°	DFC
Experimental Water Solubility	1000 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	0.17	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 15.5 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.85	DFC
Refractive Index	n20D 1.4135	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a7i-9000000000-dace94bd535c06f6ec98	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-50896c7e8c3df69a58ba	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-cdac996ba92e437d2490	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-4d05af9aa9115ca820bc	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a7i-9000000000-dace94bd535c06f6ec98	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-50896c7e8c3df69a58ba	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-cdac996ba92e437d2490	Spectrum
GC-MS	Allyl alcohol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-4d05af9aa9115ca820bc	Spectrum
Predicted GC-MS	Allyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9000000000-caa5e12d8d5b9ab86923	Spectrum
Predicted GC-MS	Allyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-010c-9100000000-ecbfcc5a916a8428e906	Spectrum
Predicted GC-MS	Allyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Allyl alcohol, 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	splash10-052f-9000000000-d33afd9dd5fc6b1fe0f5	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-eb35f930c93caf54828a	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f58ecf2a4824052ae670	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-f3d29465922c7f74b18d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-e8a39758d1ee3b0b04b0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-5b60b5977efc6f678ee0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-6e3379842f4da69e8e2b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-9000000000-0d2051de66c31cfe38ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-5a0f73206eec5978645d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5a0f73206eec5978645d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-63bc8cdc1323a90f3d5c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16605

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31652

CRC / DFC (Dictionary of Food Compounds) ID

DFW01-U:DFW01-U

EAFUS ID

Not Available

Dr. Duke ID

ALLYL-ALCOHOL|2-PROPEN-1-OL

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

rw1038671

SuperScent ID

Not Available

Wikipedia ID

Allyl_alcohol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti giardial			DUKE
anti HIV	22587	A substance that destroys or inhibits replication of viruses.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
protisticide			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mustard	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

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).

Allyl alcohol (FDB008312)

Structure for FDB008312 (Allyl alcohol)