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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:56:33 UTC

Update Date

2023-02-21 17:25:56 UTC

HMDB ID

HMDB0037680

Secondary Accession Numbers

HMDB37680

Metabolite Identification

Common Name

2-Methylphenyl 2-methylpropanoate

Description

2-Methylphenyl 2-methylpropanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2-Methylphenyl 2-methylpropanoate is a berry, medical, and phenolic tasting compound. Based on a literature review very few articles have been published on 2-Methylphenyl 2-methylpropanoate.

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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    6   10                                                  
CONECT   10    7    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0037680
HETATM    1  C1  UNL     1       1.820  -1.737  -0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.084  -0.349  -0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.317   0.193  -0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.611   1.465  -0.201  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.686   2.197   0.500  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.459   1.678   0.820  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.155   0.393   0.426  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.055  -0.209   0.705  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.138  -0.121  -0.148  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.014   0.521  -1.197  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.393  -0.777   0.199  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.910  -0.206   1.523  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.473  -0.475  -0.837  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.012  -1.816  -1.801  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.750  -1.952  -0.527  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.434  -2.486  -0.199  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.079  -0.357  -1.149  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.572   1.918  -0.433  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.913   3.219   0.819  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.716   2.231   1.368  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.313  -1.886   0.284  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.054   0.871   1.429  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.231  -0.504   2.350  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.894  -0.690   1.688  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.828   0.571  -0.609  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.004  -0.499  -1.862  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.299  -1.192  -0.738  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   21
CONECT   12   22   23   24
CONECT   13   25   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylphenyl 2-methylpropanoic acid	Generator
FEMA 3753	HMDB
Isobutyric acid, 2-methylphenyl ester	HMDB
O-Cresyl isobutyrate	HMDB
O-Methylphenyl isobutyrate	HMDB
O-Tolyl 2-methylpropanoate	HMDB
O-Tolyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 2-methylphenyl ester	HMDB

Chemical Formula

C₁₁H₁₄O₂

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

IUPAC Name

2-methylphenyl 2-methylpropanoate

Traditional Name

2-methylphenyl 2-methylpropanoate

CAS Registry Number

36438-54-7

SMILES

CC(C)C(=O)OC1=CC=CC=C1C

InChI Identifier

InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3

InChI Key

FDJBDZVTTXWIQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037680)
Cell membrane (HMDB: HMDB0037680)

Source

Exogenous

Food

Food (HMDB: HMDB0037680)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037680)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037680)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	107.00 to 108.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	140.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.872 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.43 m³·mol⁻¹	ChemAxon
Polarizability	19.89 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]+	141.714	31661259
DarkChem	[M-H]-	136.456	31661259
DeepCCS	[M+H]+	139.576	30932474
DeepCCS	[M-H]-	136.94	30932474
DeepCCS	[M-2H]-	172.867	30932474
DeepCCS	[M+Na]+	148.406	30932474
AllCCS	[M+H]+	137.3	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	140.7	32859911
AllCCS	[M+HCOO]-	141.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylphenyl 2-methylpropanoate	CC(C)C(=O)OC1=CC=CC=C1C	1768.9	Standard polar	33892256
2-Methylphenyl 2-methylpropanoate	CC(C)C(=O)OC1=CC=CC=C1C	1282.5	Standard non polar	33892256
2-Methylphenyl 2-methylpropanoate	CC(C)C(=O)OC1=CC=CC=C1C	1309.7	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 - 2-Methylphenyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9700000000-225b6c8cba9345c0e167	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylphenyl 2-methylpropanoate 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-Methylphenyl 2-methylpropanoate 10V, Positive-QTOF	splash10-004i-3900000000-a000fb0758992b3605e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Positive-QTOF	splash10-00fu-9300000000-465f9b44647c5e110efe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Positive-QTOF	splash10-05fu-9000000000-f9910f0f04a8db133a0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Negative-QTOF	splash10-004i-0900000000-a65d1710b32891a169be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Negative-QTOF	splash10-004i-1900000000-55d668780a5670b44668	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Negative-QTOF	splash10-0aou-9400000000-281d5b1087124f13e7ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Negative-QTOF	splash10-004i-0900000000-01d88f27a46a7d4da891	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Negative-QTOF	splash10-0a4i-1900000000-075914589160f54f5c27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Negative-QTOF	splash10-0a4l-9700000000-5bccf8458f8c70a87f65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0a4i-2900000000-55e47718c99d52d38cfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0006-9300000000-d457c79661b62dec30da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylphenyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0006-9000000000-58aae1def5708cd287ec	2021-09-22	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

FDB016807

KNApSAcK ID

Not Available

Chemspider ID

55811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61954

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038081

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-Methylphenyl 2-methylpropanoate (HMDB0037680)

MOL for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

3D MOL for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

3D SDF for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

3D-SDF for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

PDB for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

3D PDB for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

SMILES for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

INCHI for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

Structure for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

3D Structure for HMDB0037680 (2-Methylphenyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra