Showing Compound Ethanol (FDB000753)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2018-05-29 00:30:24 UTC

Primary ID

FDB000753

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethanol

Description

Intoxicating constituent of all alcoholic beverages. It is used as a solvent and vehicle for food dressings and flavourings. Antimicrobial agent, e.g for pizza crusts prior to baking. extraction solvent for foodstuffs. Widely distributed in fruits and other foods Ethanol is a volatile, flammable, colorless liquid. It is a powerful psychoactive drug and one of the oldest recreational drugs. Best known as the type of alcohol found in alcoholic beverages, it is also used in thermometers, as a solvent, and as a fuel. In common usage, it is often referred to simply as alcohol or spirits. Ethanol is a general biomarker for the consumption of alcohol.

CAS Number

64-17-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Hydroxyethane	ChEBI
[CH2Me(OH)]	ChEBI
[OEtH]	ChEBI
Alcohol	ChEBI
Alcohol etilico	ChEBI
Alcool ethylique	ChEBI
Alkohol	ChEBI
Aethanol	ChEBI
Aethylalkohol	ChEBI
C2H5OH	ChEBI
Dehydrated ethanol	ChEBI
Etanol	ChEBI
Ethyl alcohol	ChEBI
EtOH	ChEBI
Hydroxyethane	ChEBI
Methylcarbinol	ChEBI
Spiritus vini	ChEBI
Anhydrous ethanol	Kegg
Absolute alcohol	HMDB
Absolute ethanol	HMDB
Absolute ethyl alcohol	HMDB
Alcare hand degermer	HMDB
Alcohols	HMDB
Alcool etilico	HMDB
Algrain	HMDB
Alkoholu etylowego	HMDB
Anhydrol	HMDB
Anhydrous alcohol	HMDB
Cologne spirit	HMDB
Cologne spirits	HMDB
Dehydrated alcohol	HMDB
Denatured alcohol	HMDB
Denatured ethanol	HMDB
Desinfektol el	HMDB
Diluted alcohol	HMDB
Distilled spirits	HMDB
Ethanol 200 proof	HMDB
Ethanol solution	HMDB
Ethicap	HMDB
Ethyl alc	HMDB
Ethyl alcohol anhydrous	HMDB
Ethyl alcohol in alcoholic beverages	HMDB
Ethyl alcohol usp	HMDB
Ethyl hydrate	HMDB
Ethyl hydroxide	HMDB
Fermentation alcohol	HMDB
Grain alcohol	HMDB
Hinetoless	HMDB
Infinity pure	HMDB
Jaysol	HMDB
Jaysol S	HMDB
Lux	HMDB
Molasses alcohol	HMDB
Potato alcohol	HMDB
Punctilious ethyl alcohol	HMDB
Pyro	HMDB
Silent spirit	HMDB
Spirit	HMDB
Spirits OF wine	HMDB
Spirt	HMDB
Synasol	HMDB
Tecsol	HMDB
Tecsol C	HMDB
Thanol	HMDB
Undenatured ethanol	HMDB
Alcohol, absolute	HMDB
Alcohol, ethyl	HMDB
Alcohol, grain	HMDB
1-hydroxyethane	manual
Drinking alcohol	manual
Ethylic alcohol	manual
Ethylol	manual
FEMA 2419	db_source
Pure alcohol	manual

Predicted Properties

Property	Value	Source
Water Solubility	579 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-0.16	ChemAxon
logS	1.1	ALOGPS
pKa (Strongest Acidic)	16.47	ChemAxon
pKa (Strongest Basic)	-2.2	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	0	ChemAxon
Refractivity	13.01 m³·mol⁻¹	ChemAxon
Polarizability	5.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C2H6O

IUPAC name

ethanol

InChI Identifier

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

InChI Key

LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Isomeric SMILES

CCO

Average Molecular Weight

46.0684

Monoisotopic Molecular Weight

46.041864814

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

primary alcohol (CHEBI:16236 )
alkyl alcohol (CHEBI:16236 )
ethanols (CHEBI:16236 )
a primary alcohol (ETOH )
a short-chain alcohol (ETOH )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 52.14%; H 13.13%; O 34.73%	DFC
Melting Point	Fp -117.3° (-112.3°)	DFC
Boiling Point	Bp16 4°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	-0.31	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 15.93 (25°)	DFC
Isoelectric point	Not Available
Charge	0
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.79	DFC
Refractive Index	n20.5D 1.3610	DFC

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001j-9000000000-a705823ce4aeba7f89e1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001j-9000000000-a705823ce4aeba7f89e1	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9000000000-7fa80a491183c1cdd23e	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fmi-9200000000-587cc3c48ab7fbf9cd3a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-001j-9000000000-a705823ce4aeba7f89e1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-d75d9996bc68c673f090	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-893c2599624722912f25	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8af4124822065023744f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-22231ed69c5f28bfed79	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-d2881505c47bbef13f18	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-2ed988bb761ac20ba44a	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-003s-9000000000-dabf5a61c5a7da9fbe13	View in MoNA
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	View in JSpectraViewer
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	View in JSpectraViewer

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16236

Phenol-Explorer ID

Not Available

DrugBank ID

DB00898

HMDB ID

HMDB00108

CRC / DFC (Dictionary of Food Compounds) ID

BGT97-X:BGT97-X

EAFUS ID

1148

Dr. Duke ID

ETHANOL|ETHYL-ALCOHOL

BIGG ID

KNApSAcK ID

HET ID

Flavornet ID

GoodScent ID

SuperScent ID

Not Available

Wikipedia ID

Ethanol

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
allergenic	50904	A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.	DUKE
anesthetic			DUKE
anhydrotic			DUKE
anti atherosclerotic	38070	A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.	DUKE
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti pruritic	50177	A drug used to treat or prevent skin disorders or for the routine care of skin.	DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
central nervous system depressant	35470	A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.	DUKE
expectorant	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
hepatotoxic	50908	A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.	DUKE
hypertensive			DUKE
hypnotic			DUKE
hypocalcemic			DUKE
hypotensive			DUKE
mucotropic			DUKE
neurolytic			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
rubefacient			DUKE
sclerosant			DUKE
surfactant	35195	A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces.	DUKE
teratogenic	50905	A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.	DUKE
tremorilytic			DUKE
ulcerogenic			DUKE
neurotoxic	50910	A poison that interferes with the functions of the nervous system.	CHEBI

Enzymes

Name	Gene Name	UniProt ID
Serum paraoxonase/lactonase 3	PON3	Q15166
Serum paraoxonase/arylesterase 1	PON1	P27169
Serum paraoxonase/arylesterase 2	PON2	Q15165
Lysosomal acid phosphatase	ACP2	P11117
Sulfotransferase family cytosolic 2B member 1	SULT2B1	O00204
Alcohol dehydrogenase [NADP(+)]	AKR1A1	P14550
3-mercaptopyruvate sulfurtransferase	MPST	P25325
Beta-glucuronidase	GUSB	P08236
Plasma alpha-L-fucosidase	FUCA2	Q9BTY2
Lecithin retinol acyltransferase	LRAT	O95237
Nuclear receptor subfamily 1 group I member 3	NR1I3	Q14994
Fatty acyl-CoA reductase 2	FAR2	Q96K12
Acyl-CoA wax alcohol acyltransferase 2	AWAT2	Q6E213
Testicular acid phosphatase	ACPT	Q9BZG2
Carboxylesterase 5A	CES5A	Q6NT32
Acid phosphatase-like protein 2	ACPL2	Q8TE99
Synaptic vesicle membrane protein VAT-1 homolog-like	VAT1L	Q9HCJ6
Quinone oxidoreductase PIG3	TP53I3	Q53FA7
Synaptic vesicle membrane protein VAT-1 homolog	VAT1	Q99536

Pathways

Name	SMPDB Link	KEGG Link
Ethanol Degradation	SMP00449	Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
strong	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical	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

— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Ethanol (FDB000753)

Structure for FDB000753 (Ethanol)