Showing Compound 2-Ethylbutyl acetate (FDB008366)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2015-07-20 22:21:34 UTC

Primary ID

FDB008366

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylbutyl acetate

Description

2-Ethylbutyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Ethylbutyl acetate is a sweet, apricot, and banana tasting compound. Based on a literature review very few articles have been published on 2-Ethylbutyl acetate.

CAS Number

10031-87-5

Structure

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

Synonyms

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Synonym	Source
2-Ethylbutyl acetate	db_source
2-Ethylbutyl acetate [UN1177] [Flammable liquid]	biospider
2-Ethylbutyl acetic acid	Generator
Acetic acid, 2-ethylbutyl ester	HMDB
beta-Ethylbutyl acetate	HMDB
Beta-ethylbutyl acetate	biospider
FEMA 2425	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	3.16	ALOGPS
logP	2.06	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.36 m³·mol⁻¹	ChemAxon
Polarizability	16.95 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

C8H16O2

IUPAC name

2-ethylbutyl acetate

InChI Identifier

InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3

InChI Key

HQLKZWRSOHTERR-UHFFFAOYSA-N

Isomeric SMILES

CCC(CC)COC(C)=O

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 64.5-65.5°	DFC
Charge	Not Available
Density	d20 0.88	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	6.4 mg/mL at 20 oC	BEILSTEIN
Isoelectric point	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	<-100 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Ethylbutyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-bca3da23b67bd36d65b4	Spectrum
GC-MS	2-Ethylbutyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-bca3da23b67bd36d65b4	Spectrum
Predicted GC-MS	2-Ethylbutyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-e0a8767348c0c3fc0d4b	Spectrum
Predicted GC-MS	2-Ethylbutyl acetate, 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	splash10-000b-8900000000-9ac3c7228ab855a8ddec	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9200000000-4df8facf4e492dc6d94d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-9000000000-f25d39eb5a3429d40ffb	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-06d0b7d0e931785bf2c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9400000000-a97af472827cebfc91bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-ccc630c34b00c1838232	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-3900000000-4daf63f5cc35b654de1e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-c30e8eeda430bb1d52df	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9000000000-d7687b7ffa6167c2fa6c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-3a39a3dcd4a9c9761949	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8bab7b8b0b35a3b77a41	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55372

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61448

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31703

CRC / DFC (Dictionary of Food Compounds) ID

DHG38-W:DHG39-X

EAFUS ID

1156

Dr. Duke ID

Not Available

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

rw1022331

SuperScent ID

61448

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

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
apricot	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
banana	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.