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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:09 UTC

Update Date

2023-02-21 17:19:32 UTC

HMDB ID

HMDB0030330

Secondary Accession Numbers

HMDB30330

Metabolite Identification

Common Name

1-Methoxy-3-methylene-2-pentanone

Description

1-Methoxy-3-methylene-2-pentanone, also known as 3-ethyl-1-methoxy-3-buten-2-one, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review very few articles have been published on 1-Methoxy-3-methylene-2-pentanone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Ethyl-1-methoxy-3-buten-2-one	HMDB

Chemical Formula

C₇H₁₂O₂

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

IUPAC Name

1-methoxy-3-methylidenepentan-2-one

Traditional Name

1-methoxy-3-methylidenepentan-2-one

CAS Registry Number

55956-45-1

SMILES

CCC(=C)C(=O)COC

InChI Identifier

InChI=1S/C7H12O2/c1-4-6(2)7(8)5-9-3/h2,4-5H2,1,3H3

InChI Key

PEPJPZZZBHWOCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030330)
Cytoplasm (HMDB: HMDB0030330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030330)

Source

Endogenous

Endogenous (HMDB: HMDB0030330)

Plant

Plant (HMDB: HMDB0030330)
Fabaceae (HMDB: HMDB0030330)

Exogenous

Food

Food (HMDB: HMDB0030330)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030330)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9161 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.53	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.25 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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]+	128.78	31661259
DarkChem	[M-H]-	124.953	31661259
DeepCCS	[M+H]+	129.674	30932474
DeepCCS	[M-H]-	126.415	30932474
DeepCCS	[M-2H]-	163.549	30932474
DeepCCS	[M+Na]+	138.549	30932474
AllCCS	[M+H]+	131.1	32859911
AllCCS	[M+H-H2O]+	126.9	32859911
AllCCS	[M+NH4]+	135.0	32859911
AllCCS	[M+Na]+	136.1	32859911
AllCCS	[M-H]-	130.4	32859911
AllCCS	[M+Na-2H]-	133.2	32859911
AllCCS	[M+HCOO]-	136.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-3-methylene-2-pentanone	CCC(=C)C(=O)COC	1233.2	Standard polar	33892256
1-Methoxy-3-methylene-2-pentanone	CCC(=C)C(=O)COC	878.8	Standard non polar	33892256
1-Methoxy-3-methylene-2-pentanone	CCC(=C)C(=O)COC	918.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-3-methylene-2-pentanone,1TMS,isomer #1	C=C(CC)C(=COC)O[Si](C)(C)C	1138.6	Semi standard non polar	33892256
1-Methoxy-3-methylene-2-pentanone,1TMS,isomer #1	C=C(CC)C(=COC)O[Si](C)(C)C	1068.2	Standard non polar	33892256
1-Methoxy-3-methylene-2-pentanone,1TBDMS,isomer #1	C=C(CC)C(=COC)O[Si](C)(C)C(C)(C)C	1348.3	Semi standard non polar	33892256
1-Methoxy-3-methylene-2-pentanone,1TBDMS,isomer #1	C=C(CC)C(=COC)O[Si](C)(C)C(C)(C)C	1257.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-3-methylene-2-pentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ea-9100000000-ae7910eeefc8389fd1ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 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-Methoxy-3-methylene-2-pentanone 10V, Positive-QTOF	splash10-004i-2900000000-9f291cfa9ced992c6be2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 20V, Positive-QTOF	splash10-0a6r-9400000000-7b7b1c17fb321ba0a9af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 40V, Positive-QTOF	splash10-0zgi-9000000000-03dda60767a609d4a582	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 10V, Negative-QTOF	splash10-004i-2900000000-d0faf575de7c9fc67dc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 20V, Negative-QTOF	splash10-056s-9400000000-73b18de4a10a21fe8b7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 40V, Negative-QTOF	splash10-0a4i-9000000000-d36e76abcb00abd2556f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 10V, Negative-QTOF	splash10-002b-9700000000-925c23a9524078ad24e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 20V, Negative-QTOF	splash10-001m-9000000000-0b1c220f260dfa95be42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 40V, Negative-QTOF	splash10-052f-9000000000-80fcbc147bff5b92c1b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 10V, Positive-QTOF	splash10-0f6t-9300000000-75d3af9f458f748f0166	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 20V, Positive-QTOF	splash10-004i-9000000000-2e2a49eafbc86f7860ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-3-methylene-2-pentanone 40V, Positive-QTOF	splash10-0a4r-9000000000-f76e5e99636541e74ac0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002173

KNApSAcK ID

Not Available

Chemspider ID

23255689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13932051

PDB ID

Not Available

ChEBI ID

173487

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819101

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-Methoxy-3-methylene-2-pentanone (HMDB0030330)

MOL for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

3D MOL for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

3D SDF for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

3D-SDF for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

PDB for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

3D PDB for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

SMILES for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

INCHI for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

Structure for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

3D Structure for HMDB0030330 (1-Methoxy-3-methylene-2-pentanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra