Showing Compound 1-Ethoxy-3-methyl-2-butene (FDB017263)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:59 UTC

Update date

2015-07-20 23:37:06 UTC

Primary ID

FDB017263

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Ethoxy-3-methyl-2-butene

Description

1-Ethoxy-3-methyl-2-butene belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1-Ethoxy-3-methyl-2-butene is a fruity, grassy, and green tasting compound. Based on a literature review very few articles have been published on 1-Ethoxy-3-methyl-2-butene.

CAS Number

22094-00-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Ethoxy-3-methyl-2-butene, 9ci	HMDB
Ether, ethyl 3-methyl-2-butenyl	HMDB
Ethyl 3-methyl-2-butenyl ether	HMDB
Prenyl ethyl ether	HMDB
1-Ethoxy-3-methyl-2-butene, 9CI	db_source
2-Butene, 1-ethoxy-3-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.21 g/L	ALOGPS
logP	2.55	ALOGPS
logP	1.84	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.88 m³·mol⁻¹	ChemAxon
Polarizability	14.3 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

C7H14O

IUPAC name

1-ethoxy-3-methylbut-2-ene

InChI Identifier

InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3

InChI Key

HPMSQLYFMOOLKS-UHFFFAOYSA-N

Isomeric SMILES

CCOCC=C(C)C

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

Classification

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Not Available
Boiling Point	Bp 124-125°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Ethoxy-3-methyl-2-butene, non-derivatized, GC-MS Spectrum	splash10-00xv-9000000000-3d89bf8995a2b7bebe2f	Spectrum
GC-MS	1-Ethoxy-3-methyl-2-butene, non-derivatized, GC-MS Spectrum	splash10-00xv-9000000000-3d89bf8995a2b7bebe2f	Spectrum
Predicted GC-MS	1-Ethoxy-3-methyl-2-butene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-016u-9000000000-7f87db491c461805e309	Spectrum
Predicted GC-MS	1-Ethoxy-3-methyl-2-butene, 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	splash10-014i-3900000000-05aabb3efd5534661d40	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-7f5a5b21770087809e5d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-73cc56945a8a1177442c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-b90c32c99362c251c0a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-9500000000-0dafbf6ef0a184b533e1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-3d86f8b39e433985f16b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-4f2a82642c1785434812	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-a8c53dc5b6be6dfec2c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-36246e738e0184daff69	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a450976bbdfdf91cdfdb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9000000000-1e5859ee068ed556ea3b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9000000000-ddc0aaa705bdcbf94ae1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576450

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463936

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38052

CRC / DFC (Dictionary of Food Compounds) ID

CBF17-J:KWW16-Q

EAFUS ID

1126

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

rw1038271

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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