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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:46 UTC

Update Date

2023-02-21 17:23:18 UTC

HMDB ID

HMDB0033380

Secondary Accession Numbers

HMDB33380

Metabolite Identification

Common Name

3-Methylbutyl benzoate

Description

3-Methylbutyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 3-Methylbutyl benzoate is a sweet, balsamic, and green tasting compound. 3-Methylbutyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), fruits, and papayas (Carica papaya). This could make 3-methylbutyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methylbutyl benzoate.

Structure

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

HMDB0033380
     RDKit          3D
3-Methylbutyl benzoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9039    0.1865   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.1855    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    0.6302    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.1295    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.5797   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.1946    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.7106   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.5002   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.3354   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.8410   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.4897   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    0.3866    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    0.8906    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5398    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.7130   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.6968   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.8882   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.2592    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594    0.1650    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.6660    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.6396    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    1.2090    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.1902    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.6895   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.2178   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.5192   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8687   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    0.6932    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.5887    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.9521    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0033380
     RDKit          3D
3-Methylbutyl benzoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9039    0.1865   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.1855    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    0.6302    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.1295    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.5797   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.1946    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.7106   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.5002   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.3354   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.8410   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.4897   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    0.3866    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    0.8906    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5398    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.7130   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.6968   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.8882   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.2592    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594    0.1650    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.6660    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.6396    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    1.2090    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.1902    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.6895   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.2178   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.5192   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8687   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    0.6932    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.5887    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.9521    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   14                                                       
CONECT   10    1    2    8                                                  
CONECT   11    6    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0033380
HETATM    1  C1  UNL     1      -3.904   0.186  -0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.404  -0.185   0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.182   0.630   1.663  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.947   0.130   0.839  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.042  -0.580  -0.125  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.286  -0.195   0.188  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.318  -0.711  -0.557  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.065  -1.500  -1.484  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.678  -0.335  -0.260  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.747  -0.841  -0.997  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.049  -0.490  -0.722  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.323   0.387   0.307  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.269   0.891   1.040  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.958   0.540   0.767  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.891   0.713  -0.651  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.099  -0.697  -1.381  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.239   0.888  -1.270  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.568  -1.259   0.801  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.159   0.165   1.794  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.244   1.666   1.240  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.568   0.640   2.610  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.734   1.209   0.774  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.657  -0.190   1.861  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.178  -1.689  -0.075  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.206  -0.218  -1.180  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.510  -1.519  -1.791  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.894  -0.869  -1.279  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.343   0.693   0.561  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.444   1.589   1.866  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.137   0.952   1.362  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0033380
     RDKit          3D
3-Methylbutyl benzoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9039    0.1865   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.1855    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    0.6302    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    0.1295    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.5797   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.1946    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.7106   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.5002   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.3354   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.8410   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.4897   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    0.3866    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    0.8906    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5398    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.7130   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.6968   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.8882   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.2592    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594    0.1650    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.6660    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.6396    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    1.2090    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.1902    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.6895   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.2178   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.5192   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.8687   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    0.6932    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.5887    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.9521    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylbutyl benzoic acid	Generator
1-(3-Methyl)butyl benzoate	HMDB
1-Butanol, 3-methyl-, 1-benzoate	HMDB
1-Butanol, 3-methyl-, benzoate	HMDB
3-Methyl-1-butyl benzoate	HMDB
Benzoic acid isoamyl ester	HMDB
Benzoic acid, 1-(3-methyl)butyl ester	HMDB
Benzoic acid, 3-methylbutyl ester	HMDB
Benzoic acid, isopentyl ester	HMDB
FEMA 2058	HMDB
Isoamyl benzoate	HMDB
Isopentyl alcohol, benzoate	HMDB
Isopentyl alcohol, benzoate (6ci,8ci)	HMDB
Isopentyl benzoate	HMDB
so-Amyl benzoate	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

3-methylbutyl benzoate

Traditional Name

1-butanol, 3-methyl-, benzoate

CAS Registry Number

94-46-2

SMILES

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

InChI Identifier

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MLLAPOCBLWUFAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033380)
Cell membrane (HMDB: HMDB0033380)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033380)

Source

Exogenous

Food

Food (HMDB: HMDB0033380)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Fruits (FooDB: FOOD00871)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0033380)
Theobroma cacao (HMDB: HMDB0033380)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033380)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	261.00 to 262.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	13.68 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.15	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.59	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-6.9	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	5	ChemAxon
Refractivity	56.51 m³·mol⁻¹	ChemAxon
Polarizability	22.28 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]+	144.133	31661259
DarkChem	[M-H]-	140.436	31661259
DeepCCS	[M+H]+	145.01	30932474
DeepCCS	[M-H]-	142.377	30932474
DeepCCS	[M-2H]-	178.607	30932474
DeepCCS	[M+Na]+	154.146	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	139.0	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl benzoate	CC(C)CCOC(=O)C1=CC=CC=C1	1974.8	Standard polar	33892256
3-Methylbutyl benzoate	CC(C)CCOC(=O)C1=CC=CC=C1	1413.2	Standard non polar	33892256
3-Methylbutyl benzoate	CC(C)CCOC(=O)C1=CC=CC=C1	1475.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-00di-9100000000-b6811b5cb0cc56e87860	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-05fr-9500000000-2effe379809884c4562d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-00di-9500000000-4cc153d7dd8ad8fd9da2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9400000000-441289ecb45dc03cf245	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-05fr-9600000000-af091f811227070173b4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-00di-9100000000-b6811b5cb0cc56e87860	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-05fr-9500000000-2effe379809884c4562d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-00di-9500000000-4cc153d7dd8ad8fd9da2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9400000000-441289ecb45dc03cf245	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)	splash10-05fr-9600000000-af091f811227070173b4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-5353886bd91eac628200	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl benzoate 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-Methylbutyl benzoate 10V, Negative-QTOF	splash10-0006-1900000000-05f379dcd7e665eb0222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Negative-QTOF	splash10-00fr-3900000000-1cffca37c9bcca4ec0c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Negative-QTOF	splash10-004i-9400000000-ffed1439310489967053	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Negative-QTOF	splash10-0006-0900000000-342358c6c213a37c1a10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Negative-QTOF	splash10-00b9-9700000000-85d746ca0135942d7c29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Negative-QTOF	splash10-004i-9000000000-fc58e0949de9ca4842ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Positive-QTOF	splash10-0006-2900000000-8cf816f42707b1fa8693	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Positive-QTOF	splash10-05fr-9600000000-d631b29593a13e2198d3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Positive-QTOF	splash10-0a4i-9400000000-0bcff37fb478b39248ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Positive-QTOF	splash10-0596-1900000000-a5768a880f94715e4640	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Positive-QTOF	splash10-0a4i-6900000000-ec8613f1235006fc7d51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Positive-QTOF	splash10-0a6r-9200000000-c736ee50dc5b15048bc3	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

FDB011410

KNApSAcK ID

Not Available

Chemspider ID

6925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7193

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021011

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 3-Methylbutyl benzoate (HMDB0033380)

MOL for HMDB0033380 (3-Methylbutyl benzoate)

3D MOL for HMDB0033380 (3-Methylbutyl benzoate)

3D SDF for HMDB0033380 (3-Methylbutyl benzoate)

3D-SDF for HMDB0033380 (3-Methylbutyl benzoate)

PDB for HMDB0033380 (3-Methylbutyl benzoate)

3D PDB for HMDB0033380 (3-Methylbutyl benzoate)

SMILES for HMDB0033380 (3-Methylbutyl benzoate)

INCHI for HMDB0033380 (3-Methylbutyl benzoate)

Structure for HMDB0033380 (3-Methylbutyl benzoate)

3D Structure for HMDB0033380 (3-Methylbutyl benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra