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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:05 UTC

Update Date

2023-02-21 17:26:19 UTC

HMDB ID

HMDB0038052

Secondary Accession Numbers

HMDB38052

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	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

Chemical Formula

C₇H₁₄O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

IUPAC Name

1-ethoxy-3-methylbut-2-ene

Traditional Name

1-ethoxy-3-methylbut-2-ene

CAS Registry Number

22094-00-4

SMILES

CCOCC=C(C)C

InChI Identifier

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

InChI Key

HPMSQLYFMOOLKS-UHFFFAOYSA-N

Chemical Taxonomy

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

Cellular substructure

Membrane (HMDB: HMDB0038052)
Cell membrane (HMDB: HMDB0038052)

Source

Exogenous

Exogenous (HMDB: HMDB0038052)

Food

Food (HMDB: HMDB0038052)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0038052)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038052)

Biological role

Nutrient (HMDB: HMDB0038052)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 to 121.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1009 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.393 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	125.214	31661259
DarkChem	[M-H]-	120.651	31661259
DeepCCS	[M+H]+	131.394	30932474
DeepCCS	[M-H]-	129.364	30932474
DeepCCS	[M-2H]-	165.246	30932474
DeepCCS	[M+Na]+	139.941	30932474
AllCCS	[M+H]+	126.0	32859911
AllCCS	[M+H-H2O]+	121.7	32859911
AllCCS	[M+NH4]+	130.0	32859911
AllCCS	[M+Na]+	131.1	32859911
AllCCS	[M-H]-	128.8	32859911
AllCCS	[M+Na-2H]-	132.2	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Ethoxy-3-methyl-2-butene	CCOCC=C(C)C	1187.6	Standard polar	33892256
1-Ethoxy-3-methyl-2-butene	CCOCC=C(C)C	784.0	Standard non polar	33892256
1-Ethoxy-3-methyl-2-butene	CCOCC=C(C)C	823.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene EI-B (Non-derivatized)	splash10-00xv-9000000000-3d89bf8995a2b7bebe2f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene EI-B (Non-derivatized)	splash10-00xv-9000000000-3d89bf8995a2b7bebe2f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-9000000000-7f87db491c461805e309	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Positive-QTOF	splash10-014i-3900000000-05aabb3efd5534661d40	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Positive-QTOF	splash10-014i-9100000000-7f5a5b21770087809e5d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Positive-QTOF	splash10-0gb9-9000000000-73cc56945a8a1177442c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Negative-QTOF	splash10-03di-2900000000-b90c32c99362c251c0a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Negative-QTOF	splash10-03dj-9500000000-0dafbf6ef0a184b533e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Negative-QTOF	splash10-0002-9000000000-3d86f8b39e433985f16b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Positive-QTOF	splash10-014i-9000000000-4f2a82642c1785434812	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Positive-QTOF	splash10-014i-9000000000-a8c53dc5b6be6dfec2c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Positive-QTOF	splash10-0006-9000000000-36246e738e0184daff69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Negative-QTOF	splash10-0002-9000000000-a450976bbdfdf91cdfdb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Negative-QTOF	splash10-0005-9000000000-1e5859ee068ed556ea3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Negative-QTOF	splash10-0005-9000000000-ddc0aaa705bdcbf94ae1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017263

KNApSAcK ID

Not Available

Chemspider ID

4576450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463936

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Ethoxy-3-methyl-2-butene (HMDB0038052)

MOL for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

3D MOL for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

3D SDF for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

3D-SDF for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

PDB for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

3D PDB for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

SMILES for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

INCHI for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

Structure for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

3D Structure for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra