Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:31:40 UTC

Update Date

2023-02-21 17:29:27 UTC

HMDB ID

HMDB0059827

Secondary Accession Numbers

HMDB59827

Metabolite Identification

Common Name

3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-

Description

3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.

Structure

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

COMPND    HMDB0059827
HETATM    1  C1  UNL     1      -2.753   0.821   0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.353   0.329   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.937  -0.673  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.867  -1.296  -1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.454  -1.131  -0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.447   0.005  -0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.718  -0.591   0.555  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.806   0.456  -1.433  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.555   1.574  -1.840  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.946   1.169   0.736  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.391   0.924   1.395  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.942   1.610   1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.787   1.387  -0.665  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.499   0.015   0.351  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.344  -1.674  -2.180  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.586  -0.500  -1.605  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.447  -2.106  -0.781  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.793  -1.775  -0.995  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.500  -1.762   0.772  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.232  -1.179  -0.245  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.384  -1.327   1.325  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.365   0.169   1.014  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.309  -0.250  -2.092  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.791   2.055   0.055  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.645   1.523   1.520  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.754   1.920   1.745  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.282   0.309   2.316  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7    8   10
CONECT    7   20   21   22
CONECT    8    9    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

IUPAC Name

1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

Traditional Name

1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=C(C)CC(C)(CC1)C=O

InChI Identifier

InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3

InChI Key

HPPUQZZCHCEJEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059827)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.97 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.41	ChemAxon
logS	-1.9	ALOGPS
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	1	ChemAxon
Refractivity	47.1 m³·mol⁻¹	ChemAxon
Polarizability	18.2 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]+	131.548	31661259
DarkChem	[M-H]-	130.401	31661259
DeepCCS	[M+H]+	143.526	30932474
DeepCCS	[M-H]-	140.03	30932474
DeepCCS	[M-2H]-	177.359	30932474
DeepCCS	[M+Na]+	152.89	30932474
AllCCS	[M+H]+	132.1	32859911
AllCCS	[M+H-H2O]+	127.7	32859911
AllCCS	[M+NH4]+	136.2	32859911
AllCCS	[M+Na]+	137.4	32859911
AllCCS	[M-H]-	136.1	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-	CC1=C(C)CC(C)(CC1)C=O	1521.6	Standard polar	33892256
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-	CC1=C(C)CC(C)(CC1)C=O	1125.0	Standard non polar	33892256
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-	CC1=C(C)CC(C)(CC1)C=O	1142.4	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-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6900000000-8c70e08a4e9425a6dfe1	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 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-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Positive-QTOF	splash10-0udi-0900000000-c8abd2315bfe87b82f54	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Positive-QTOF	splash10-0udi-7900000000-ca6194ac8026f07ba807	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Positive-QTOF	splash10-0uxr-9100000000-b72ed95cb1ec39cd3ab8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Negative-QTOF	splash10-0udi-0900000000-9c118e3571f5657ce9e4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Negative-QTOF	splash10-0udi-0900000000-6b0a0ea25b496ccb9495	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Negative-QTOF	splash10-05nr-8900000000-b79dfa4b986e56b7f4b5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Positive-QTOF	splash10-00di-5900000000-37351a60512e7f77feeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Positive-QTOF	splash10-05gi-9800000000-f817b46d6a460f436305	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Positive-QTOF	splash10-0a4l-9200000000-d5310f3e2723ff78a9f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Negative-QTOF	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Negative-QTOF	splash10-0udi-0900000000-54ce265d7fa13f28f048	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Negative-QTOF	splash10-014i-0900000000-1b9b543a6c3e053e1ef6	2021-09-24	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 (predicted from logP)

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

38621

PDB ID

Not Available

ChEBI ID

Not Available

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 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- (HMDB0059827)

MOL for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

3D MOL for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

3D SDF for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

3D-SDF for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

PDB for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

3D PDB for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

SMILES for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

INCHI for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

Structure for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

3D Structure for HMDB0059827 (3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra