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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 19:45:48 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034835

Secondary Accession Numbers

HMDB34835

Metabolite Identification

Common Name

3-(3-Ethyloxiranyl)-2-propenal

Description

3-(3-Ethyloxiranyl)-2-propenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Based on a literature review very few articles have been published on 3-(3-Ethyloxiranyl)-2-propenal.

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-(3-Ethyloxiranyl)-2-propenal, 9ci	HMDB
4,5(e)-Epoxy-2(e)-heptenal	HMDB
4,5-Epoxy-2-heptenal	HMDB
4,5-EH	MeSH, HMDB

Chemical Formula

C₇H₁₀O₂

Average Molecular Weight

126.1531

Monoisotopic Molecular Weight

126.068079564

IUPAC Name

(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal

Traditional Name

(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal

CAS Registry Number

78307-41-2

SMILES

CCC1OC1\C=C\C=O

InChI Identifier

InChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+

InChI Key

PGTKHYGKDOAHEN-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enals

Alternative Parents

Substituents

Enal
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	223.00 to 224.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	31730 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.525 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.19 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.95	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.21 m³·mol⁻¹	ChemAxon
Polarizability	13.67 Å³	ChemAxon
Number of Rings	1	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]+	128.507	31661259
DarkChem	[M-H]-	123.936	31661259
DeepCCS	[M+H]+	130.172	30932474
DeepCCS	[M-H]-	127.934	30932474
DeepCCS	[M-2H]-	164.367	30932474
DeepCCS	[M+Na]+	138.967	30932474
AllCCS	[M+H]+	129.3	32859911
AllCCS	[M+H-H2O]+	124.8	32859911
AllCCS	[M+NH4]+	133.5	32859911
AllCCS	[M+Na]+	134.7	32859911
AllCCS	[M-H]-	128.7	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	133.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Ethyloxiranyl)-2-propenal	CCC1OC1\C=C\C=O	1647.2	Standard polar	33892256
3-(3-Ethyloxiranyl)-2-propenal	CCC1OC1\C=C\C=O	992.7	Standard non polar	33892256
3-(3-Ethyloxiranyl)-2-propenal	CCC1OC1\C=C\C=O	1080.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-9000000000-1cb81685953f052be4e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 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 - 3-(3-Ethyloxiranyl)-2-propenal 10V, Positive-QTOF	splash10-004i-3900000000-ec588e04da92cb3c3425	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 20V, Positive-QTOF	splash10-052f-9200000000-e08f0358251a07696f48	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 40V, Positive-QTOF	splash10-0006-9000000000-defe2c6db8d9ea0b5e48	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 10V, Negative-QTOF	splash10-004i-2900000000-31bf9d811fec21769145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 20V, Negative-QTOF	splash10-004i-9800000000-fb44706420bafbfa7bce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 40V, Negative-QTOF	splash10-00kf-9000000000-4f356b21183dae11ffe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 10V, Positive-QTOF	splash10-0a4i-9000000000-49d468e55f671e75402e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 20V, Positive-QTOF	splash10-05mx-9000000000-e3e9791a6a9afae31864	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 40V, Positive-QTOF	splash10-000f-9000000000-95ac53326b76792246d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 10V, Negative-QTOF	splash10-004i-9700000000-e86b3e465119e9301dfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 20V, Negative-QTOF	splash10-014i-9100000000-8f4cf772d8c2c6fe65e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Ethyloxiranyl)-2-propenal 40V, Negative-QTOF	splash10-014i-9000000000-7272832078d490ce3776	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart 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

FDB013401

KNApSAcK ID

Not Available

Chemspider ID

4948000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6444055

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1563381

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 3-(3-Ethyloxiranyl)-2-propenal (HMDB0034835)

MOL for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

3D MOL for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

3D SDF for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

3D-SDF for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

PDB for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

3D PDB for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

SMILES for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

INCHI for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

Structure for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

3D Structure for HMDB0034835 (3-(3-Ethyloxiranyl)-2-propenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra