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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:37 UTC

Update Date

2023-02-21 17:24:32 UTC

HMDB ID

HMDB0034990

Secondary Accession Numbers

HMDB34990

Metabolite Identification

Common Name

4-Methoxybenzyl propanoate

Description

4-Methoxybenzyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl propanoate is an anisic, cherry, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl propanoate.

Structure

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

HMDB0034990
     RDKit          3D
4-Methoxybenzyl propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9479   -0.1621    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.9659   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.0809   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.3561   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.2753    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0922    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.5390    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.3691    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.8823    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.4462    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.0005   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -0.2712   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.2762    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.7930    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953   -0.6767    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.7772    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    0.1191   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -1.2297   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -1.8331    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    2.1132    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.2412    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    2.4060    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.5447   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0107   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.7163   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -0.8977   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3246    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.4633    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  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
  8 22  1  0
  9 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

HMDB0034990
     RDKit          3D
4-Methoxybenzyl propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9479   -0.1621    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.9659   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.0809   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.3561   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.2753    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0922    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.5390    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.3691    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.8823    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.4462    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.0005   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -0.2712   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.2762    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.7930    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953   -0.6767    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.7772    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    0.1191   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -1.2297   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -1.8331    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    2.1132    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.2412    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    2.4060    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.5447   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0107   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.7163   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -0.8977   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3246    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.4633    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  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
  8 22  1  0
  9 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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1   11                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   14                                                       
CONECT    9    4    5    8                                                  
CONECT   10    6    7   13                                                  
CONECT   11    3   12   14                                                  
CONECT   12   11                                                            
CONECT   13    2   10                                                       
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0034990
HETATM    1  C1  UNL     1       4.948  -0.162   0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.678  -0.966  -0.260  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.469  -0.081  -0.064  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.796   0.356  -1.025  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.073   0.275   1.222  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.971   1.092   1.525  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.329   0.539   1.062  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.281   1.369   0.480  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.511   0.882   0.044  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.831  -0.446   0.173  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.051  -1.000  -0.245  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.086  -0.271  -0.840  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.890  -1.276   0.751  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.656  -0.793   1.189  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.595  -0.677   0.781  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.615   0.777   0.532  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.502   0.119  -0.874  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.694  -1.230  -1.349  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.596  -1.833   0.397  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.094   2.113   1.104  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.979   1.241   2.637  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.021   2.406   0.385  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.242   1.545  -0.404  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.800  -0.011  -1.878  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.250   0.716  -0.329  1.00  0.00           H  
HETATM   26  H12 UNL     1      -6.002  -0.898  -0.817  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.130  -2.325   0.858  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.071  -1.463   1.645  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   20   21
CONECT    7    8    8   14
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   13
CONECT   11   12
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0034990
     RDKit          3D
4-Methoxybenzyl propanoate
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.9479   -0.1621    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.9659   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.0809   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.3561   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.2753    1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0922    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.5390    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.3691    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.8823    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.4462    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.0005   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -0.2712   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.2762    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.7930    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953   -0.6767    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.7772    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    0.1191   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -1.2297   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -1.8331    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    2.1132    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.2412    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    2.4060    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.5447   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0107   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.7163   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -0.8977   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3246    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.4633    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  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
  8 22  1  0
  9 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
4-Methoxybenzyl propanoic acid	Generator
4-Methoxybenzenemethanol propanoate	HMDB
4-Methoxybenzenemethyl propanoate	HMDB
4-Methoxybenzyl propionate	HMDB
Anisyl propionate	HMDB
Benzenemethanol, 4-methoxy-, 1-propanoate	HMDB
Benzenemethanol, 4-methoxy-, propanoate	HMDB
Benzyl alcohol, P-methoxy-, propionate	HMDB
Benzyl alcohol, P-methoxy-, propionate (8ci)	HMDB
FEMA 2102	HMDB
P-Methoxybenzyl propionate	HMDB
Propionic acid, P-methoxybenzyl ester	HMDB
Propionic acid, P-methoxybenzyl ester (6ci)	HMDB
(4-Methoxyphenyl)methyl propanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

(4-methoxyphenyl)methyl propanoate

Traditional Name

(4-methoxyphenyl)methyl propanoate

CAS Registry Number

7549-33-9

SMILES

CCC(=O)OCC1=CC=C(OC)C=C1

InChI Identifier

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

InChI Key

YWIJRJQYADFRTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0034990)
Cell membrane (HMDB: HMDB0034990)

Source

Exogenous

Exogenous (HMDB: HMDB0034990)

Food

Food (HMDB: HMDB0034990)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034990)

Biological role

Nutrient (HMDB: HMDB0034990)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	277.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	253.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.396 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.8	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	53.12 m³·mol⁻¹	ChemAxon
Polarizability	21.23 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]+	145.974	31661259
DarkChem	[M-H]-	143.719	31661259
DeepCCS	[M+H]+	140.628	30932474
DeepCCS	[M-H]-	137.881	30932474
DeepCCS	[M-2H]-	173.785	30932474
DeepCCS	[M+Na]+	149.065	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzyl propanoate	CCC(=O)OCC1=CC=C(OC)C=C1	2235.7	Standard polar	33892256
4-Methoxybenzyl propanoate	CCC(=O)OCC1=CC=C(OC)C=C1	1513.7	Standard non polar	33892256
4-Methoxybenzyl propanoate	CCC(=O)OCC1=CC=C(OC)C=C1	1548.3	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 - 4-Methoxybenzyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-60430b49d611f25a5cfc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl propanoate 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 - 4-Methoxybenzyl propanoate 10V, Positive-QTOF	splash10-0002-3900000000-ace5745ed1bae6e50826	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Positive-QTOF	splash10-0a4i-9600000000-ec642a88642b777cd1cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Positive-QTOF	splash10-0a4i-9400000000-7201d1dda811e68473ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Negative-QTOF	splash10-052f-4900000000-8d41837b455d4281466c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Negative-QTOF	splash10-0a4i-6900000000-34cbabdd6d6ffb735863	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Negative-QTOF	splash10-0a4i-9400000000-15ab62bbb60c6f196ebc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Negative-QTOF	splash10-00di-9000000000-a18665b48b96b6efae4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Negative-QTOF	splash10-00di-9000000000-91f1bc5d9d66b11084c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Negative-QTOF	splash10-05fr-9100000000-2f92351ffdeaea9230e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Positive-QTOF	splash10-00di-1900000000-358bba4917b9ec9516e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Positive-QTOF	splash10-00di-4900000000-91a295f8c4b113ff150b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Positive-QTOF	splash10-0096-9400000000-815b34d380ea5e9ac43b	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

FDB013593

KNApSAcK ID

Not Available

Chemspider ID

55343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61417

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033771

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 4-Methoxybenzyl propanoate (HMDB0034990)

MOL for HMDB0034990 (4-Methoxybenzyl propanoate)

3D MOL for HMDB0034990 (4-Methoxybenzyl propanoate)

3D SDF for HMDB0034990 (4-Methoxybenzyl propanoate)

3D-SDF for HMDB0034990 (4-Methoxybenzyl propanoate)

PDB for HMDB0034990 (4-Methoxybenzyl propanoate)

3D PDB for HMDB0034990 (4-Methoxybenzyl propanoate)

SMILES for HMDB0034990 (4-Methoxybenzyl propanoate)

INCHI for HMDB0034990 (4-Methoxybenzyl propanoate)

Structure for HMDB0034990 (4-Methoxybenzyl propanoate)

3D Structure for HMDB0034990 (4-Methoxybenzyl propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra