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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:00:28 UTC

Update Date

2023-02-21 17:24:00 UTC

HMDB ID

HMDB0034206

Secondary Accession Numbers

HMDB34206

Metabolite Identification

Common Name

Ethyl 4-methylphenoxyacetate

Description

Ethyl 4-methylphenoxyacetate belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Ethyl 4-methylphenoxyacetate is a cherry, fruity, and hay tasting compound. Based on a literature review very few articles have been published on Ethyl 4-methylphenoxyacetate.

Structure

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

HMDB0034206
     RDKit          3D
Ethyl 4-methylphenoxyacetate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1304    0.3940    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.8811    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.0607   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.5102   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0126   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.4997   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.8414   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.0469   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.3044   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.0206   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.3959    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.1972    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.9411    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -1.6308    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7110    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    0.8115   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.7136    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.8537   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.1329    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.9860   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.3465   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8098   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    2.0915   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    2.1094    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.4706    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    0.5875    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -1.4491    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.7076    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HMDB0034206
     RDKit          3D
Ethyl 4-methylphenoxyacetate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1304    0.3940    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.8811    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.0607   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.5102   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0126   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.4997   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.8414   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.0469   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.3044   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.0206   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.3959    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.1972    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.9411    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -1.6308    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7110    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    0.8115   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.7136    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.8537   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.1329    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.9860   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.3465   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8098   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    2.0915   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    2.1094    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.4706    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    0.5875    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -1.4491    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.7076    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

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       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1   13                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   11   14                                                       
CONECT    9    2    4    5                                                  
CONECT   10    6    7   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    3   11                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0034206
HETATM    1  C1  UNL     1       4.130   0.394   0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.708   0.881   0.428  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.809  -0.061  -0.120  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.913  -0.510  -1.435  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.870  -0.013  -2.097  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.988  -1.500  -2.047  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.021  -1.841  -1.108  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.898  -1.047  -0.496  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.044   0.304  -0.717  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.021   1.021  -0.032  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.855   0.396   0.875  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.884   1.197   1.585  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.720  -0.941   1.102  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.754  -1.631   0.419  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.660   0.711   1.344  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.723   0.812  -0.432  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.188  -0.714   0.305  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.683   1.854  -0.142  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.348   1.133   1.446  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.505  -0.986  -2.927  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.587  -2.346  -2.406  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.408   0.810  -1.424  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.135   2.092  -0.208  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.371   2.109   1.959  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.678   1.471   0.863  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.308   0.587   2.407  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.374  -1.449   1.817  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.682  -2.708   0.634  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0034206
     RDKit          3D
Ethyl 4-methylphenoxyacetate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1304    0.3940    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.8811    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.0607   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -0.5102   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0126   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.4997   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.8414   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.0469   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    0.3044   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.0206   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.3959    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.1972    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.9411    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -1.6308    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7110    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    0.8115   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.7136    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.8537   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.1329    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.9860   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.3465   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.8098   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    2.0915   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    2.1094    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.4706    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    0.5875    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -1.4491    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.7076    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 4-methylphenoxyacetic acid	Generator
Acetic acid, (4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, 2-(4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, P-tolyloxy-, ethyl ester	HMDB
Ethyl (4-methylphenoxy)acetate	HMDB
Ethyl (P-tolyloxy)acetate	HMDB
Ethyl P-cresoxyacetate	HMDB
Ethyl P-tolyloxyacetate	HMDB
FEMA 3157	HMDB
Ethyl 2-(4-methylphenoxy)acetic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

ethyl 2-(4-methylphenoxy)acetate

Traditional Name

ethyl 2-(4-methylphenoxy)acetate

CAS Registry Number

67028-40-4

SMILES

CCOC(=O)COC1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

InChI Key

UMNOIMVMNARUSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenoxy compound
Phenol ether
Toluene
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
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: HMDB0034206)
Cell membrane (HMDB: HMDB0034206)

Source

Exogenous

Exogenous (HMDB: HMDB0034206)

Food

Food (HMDB: HMDB0034206)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034206)

Biological role

Nutrient (HMDB: HMDB0034206)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 to 121.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	253.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.787 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.16 m³·mol⁻¹	ChemAxon
Polarizability	21.11 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]+	145.462	31661259
DarkChem	[M-H]-	141.299	31661259
DeepCCS	[M+H]+	144.719	30932474
DeepCCS	[M-H]-	141.902	30932474
DeepCCS	[M-2H]-	178.011	30932474
DeepCCS	[M+Na]+	153.549	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	147.9	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.	5.85 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7855 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2036.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	528.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	318.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	652.3 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	681.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1343.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	501.5 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	1406.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	378.8 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	25.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 4-methylphenoxyacetate	CCOC(=O)COC1=CC=C(C)C=C1	2032.1	Standard polar	33892256
Ethyl 4-methylphenoxyacetate	CCOC(=O)COC1=CC=C(C)C=C1	1411.1	Standard non polar	33892256
Ethyl 4-methylphenoxyacetate	CCOC(=O)COC1=CC=C(C)C=C1	1502.2	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 - Ethyl 4-methylphenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-7900000000-de1ebdf401558658a235	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 4-methylphenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 4-methylphenoxyacetate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 75V, Negative-QTOF	splash10-0006-9200000000-1140cdd9f83b8babd76a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 90V, Negative-QTOF	splash10-0006-9200000000-956e03ebeda3646f6d11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 30V, Negative-QTOF	splash10-000f-0900000000-b4dd7efbab8d7adbd2bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 15V, Negative-QTOF	splash10-0006-0900000000-3090c47bb7389716eb38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 45V, Negative-QTOF	splash10-000f-5900000000-5d5bd9e143ef78e14ac4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 60V, Negative-QTOF	splash10-0006-9500000000-fcce7c7251656ecea52a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Positive-QTOF	splash10-0002-1900000000-3e72e8438712ad0a6f32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Positive-QTOF	splash10-052b-3900000000-98c2c6569a6d99b60697	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Positive-QTOF	splash10-0a6r-9400000000-a9467051de53da0aa6e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Negative-QTOF	splash10-0005-2900000000-4fa74c08d771cefb435b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Negative-QTOF	splash10-0a4i-1900000000-a273fb2f671b7577fa1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Negative-QTOF	splash10-0a4i-6900000000-b210b90d2b8ce28573ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Negative-QTOF	splash10-0a4l-2900000000-3a9002bf8ebe6695a7e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Negative-QTOF	splash10-0a4i-9400000000-2724cf992eaaea978d24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Negative-QTOF	splash10-0a4i-5900000000-dd74ae8643d2fff4ad3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 10V, Positive-QTOF	splash10-0002-6900000000-f07d5cd37dbddca27e17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 20V, Positive-QTOF	splash10-0006-9600000000-3af8c9a396b28692b11d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 4-methylphenoxyacetate 40V, Positive-QTOF	splash10-0006-9000000000-a9f59482710438a740fe	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

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

FDB012505

KNApSAcK ID

Not Available

Chemspider ID

3263307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4047281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023241

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 Ethyl 4-methylphenoxyacetate (HMDB0034206)

MOL for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

3D MOL for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

3D SDF for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

3D-SDF for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

PDB for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

3D PDB for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

SMILES for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

INCHI for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

Structure for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

3D Structure for HMDB0034206 (Ethyl 4-methylphenoxyacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra