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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:59 UTC

Update Date

2023-02-21 17:21:23 UTC

HMDB ID

HMDB0031856

Secondary Accession Numbers

HMDB31856

Metabolite Identification

Common Name

(±)-2-Methyl-3-(4-methylphenyl)propanal

Description

(±)-2-Methyl-3-(4-methylphenyl)propanal belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on (±)-2-Methyl-3-(4-methylphenyl)propanal.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    3    4                                                  
CONECT   10    2    7    8                                                  
CONECT   11    5    6    7                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O

Average Molecular Weight

162.2283

Monoisotopic Molecular Weight

162.10446507

IUPAC Name

2-methyl-3-(4-methylphenyl)propanal

Traditional Name

2-methyl-3-(4-methylphenyl)propanal

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=C(C)C=C1)C=O

InChI Identifier

InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3

InChI Key

SGVBCLGVIOFAFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Toluene
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031856)
Cell membrane (HMDB: HMDB0031856)

Source

Endogenous

Endogenous (HMDB: HMDB0031856)

Exogenous

Food

Food (HMDB: HMDB0031856)

Exogenous (HMDB: HMDB0031856)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031856)

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	0.045 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.84	ChemAxon
pKa (Strongest Basic)	-7	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	50.66 m³·mol⁻¹	ChemAxon
Polarizability	18.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	137.169	31661259
DarkChem	[M-H]-	135.065	31661259
DeepCCS	[M+H]+	139.756	30932474
DeepCCS	[M-H]-	136.49	30932474
DeepCCS	[M-2H]-	173.432	30932474
DeepCCS	[M+Na]+	148.97	30932474
AllCCS	[M+H]+	133.7	32859911
AllCCS	[M+H-H2O]+	129.2	32859911
AllCCS	[M+NH4]+	137.8	32859911
AllCCS	[M+Na]+	139.0	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	138.5	32859911
AllCCS	[M+HCOO]-	139.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.07 minutes	32390414
Predicted by Siyang on May 30, 2022	16.8918 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2158.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	609.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	392.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	742.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	799.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	221.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1459.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1570.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Methyl-3-(4-methylphenyl)propanal	CC(CC1=CC=C(C)C=C1)C=O	1924.8	Standard polar	33892256
(??)-2-Methyl-3-(4-methylphenyl)propanal	CC(CC1=CC=C(C)C=C1)C=O	1263.3	Standard non polar	33892256
(??)-2-Methyl-3-(4-methylphenyl)propanal	CC(CC1=CC=C(C)C=C1)C=O	1295.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CC1=CC=C(C)C=C1	1509.4	Semi standard non polar	33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CC1=CC=C(C)C=C1	1445.7	Standard non polar	33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C)C=C1	1749.5	Semi standard non polar	33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C)C=C1	1655.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-a0368824ee1e0bb7a8f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 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 - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Positive-QTOF	splash10-03di-0900000000-64f67d8ec3a000c2b225	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Positive-QTOF	splash10-08fr-4900000000-3862d3f9002ac9f3aaac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Positive-QTOF	splash10-0a4i-9800000000-39119414ec0ffcf1b880	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Negative-QTOF	splash10-03di-0900000000-06167af5957f768d6892	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Negative-QTOF	splash10-03di-0900000000-0983368de5e99250b5c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Negative-QTOF	splash10-0a4l-9300000000-0072495faee17974e45b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Negative-QTOF	splash10-03di-0900000000-3bac61ebbddfe9952ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Negative-QTOF	splash10-001i-0900000000-497758934625aeb341ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Negative-QTOF	splash10-0a4l-9800000000-6be1ead402665bedec27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Positive-QTOF	splash10-0a4i-0900000000-c8e5c9bd0da52361cdb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Positive-QTOF	splash10-0a4i-6900000000-6d964038fe29fc639728	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Positive-QTOF	splash10-054o-9600000000-7c8def649e5ed4aa8a36	2021-09-23	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

FDB008540

KNApSAcK ID

Not Available

Chemspider ID

86287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95594

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

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

Showing metabocard for (±)-2-Methyl-3-(4-methylphenyl)propanal (HMDB0031856)

MOL for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

3D MOL for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

3D SDF for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

3D-SDF for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

PDB for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

3D PDB for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

SMILES for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

INCHI for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

Structure for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

3D Structure for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra