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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

2017-03-23 05:26:49 UTC

Update Date

2023-02-21 17:31:04 UTC

HMDB ID

HMDB0062671

Secondary Accession Numbers

HMDB62671

Metabolite Identification

Common Name

(3E)-2,3,4-trimethylhex-3-enal

Description

(3E)-2,3,4-trimethylhex-3-enal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (3E)-2,3,4-trimethylhex-3-enal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₆O

Average Molecular Weight

140.226

Monoisotopic Molecular Weight

140.120115135

IUPAC Name

(3E)-2,3,4-trimethylhex-3-enal

Traditional Name

(3E)-2,3,4-trimethylhex-3-enal

CAS Registry Number

Not Available

SMILES

CC\C(C)=C(/C)C(C)C=O

InChI Identifier

InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+

InChI Key

BVVNPUJZXVWJAQ-VQHVLOKHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexenal (CHEBI:84226 )

Ontology

Not Available

Not Available

Not Available

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	3.31 g/l	ALOGPS
LogP	2.79	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	2.32	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	19.01	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.4 m³·mol⁻¹	ChemAxon
Polarizability	16.96 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]+	134.091	31661259
DarkChem	[M-H]-	128.932	31661259
DeepCCS	[M+H]+	139.358	30932474
DeepCCS	[M-H]-	135.815	30932474
DeepCCS	[M-2H]-	173.116	30932474
DeepCCS	[M+Na]+	148.555	30932474
AllCCS	[M+H]+	133.1	32859911
AllCCS	[M+H-H2O]+	129.0	32859911
AllCCS	[M+NH4]+	136.9	32859911
AllCCS	[M+Na]+	138.0	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	136.6	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3E)-2,3,4-trimethylhex-3-enal	CC\C(C)=C(/C)C(C)C=O	1364.9	Standard polar	33892256
(3E)-2,3,4-trimethylhex-3-enal	CC\C(C)=C(/C)C(C)C=O	992.9	Standard non polar	33892256
(3E)-2,3,4-trimethylhex-3-enal	CC\C(C)=C(/C)C(C)C=O	1060.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3E)-2,3,4-trimethylhex-3-enal,1TMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C	1246.2	Semi standard non polar	33892256
(3E)-2,3,4-trimethylhex-3-enal,1TMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C	1214.9	Standard non polar	33892256
(3E)-2,3,4-trimethylhex-3-enal,1TMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C	1288.3	Standard polar	33892256
(3E)-2,3,4-trimethylhex-3-enal,1TBDMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C(C)(C)C	1476.6	Semi standard non polar	33892256
(3E)-2,3,4-trimethylhex-3-enal,1TBDMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C(C)(C)C	1432.2	Standard non polar	33892256
(3E)-2,3,4-trimethylhex-3-enal,1TBDMS,isomer #1	CC/C(C)=C(\C)C(C)=CO[Si](C)(C)C(C)(C)C	1471.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9200000000-de61deb15ecd95052f16	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 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 - (3E)-2,3,4-trimethylhex-3-enal 10V, Positive-QTOF	splash10-0006-2900000000-40273919bd0f4403ccee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 20V, Positive-QTOF	splash10-0536-9400000000-5585ba20f3e101d23bdf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 40V, Positive-QTOF	splash10-0pb9-9000000000-9333d0fcb0951ca225e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 10V, Negative-QTOF	splash10-000i-0900000000-9f6ffd2a0fc567d125e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 20V, Negative-QTOF	splash10-000i-1900000000-2aaffd0053d5946d6504	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 40V, Negative-QTOF	splash10-0a4i-9100000000-3a3a04c8f39d403e093a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 10V, Positive-QTOF	splash10-001i-9000000000-6e636e632b37b115c88a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 20V, Positive-QTOF	splash10-0a59-9000000000-cfb53017796af2a7839e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 40V, Positive-QTOF	splash10-0a4i-9000000000-db4b6503a87877d7db21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 10V, Negative-QTOF	splash10-000i-0900000000-eeca5f6636ee44dc21f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 20V, Negative-QTOF	splash10-0a4r-0900000000-eaa54f17c3434c28a190	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E)-2,3,4-trimethylhex-3-enal 40V, Negative-QTOF	splash10-06r5-9200000000-7dad514bff47ee09f64f	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365947

PDB ID

Not Available

ChEBI ID

84226

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (3E)-2,3,4-trimethylhex-3-enal (HMDB0062671)

MOL for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

3D MOL for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

3D SDF for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

3D-SDF for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

PDB for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

3D PDB for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

SMILES for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

INCHI for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

Structure for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

3D Structure for HMDB0062671 ((3E)-2,3,4-trimethylhex-3-enal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra