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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:57:25 UTC

Update Date

2023-02-21 17:23:57 UTC

HMDB ID

HMDB0034162

Secondary Accession Numbers

HMDB34162

Metabolite Identification

Common Name

Pentyl butanoate

Description

Pentyl butanoate is found in apple. Pentyl butanoate is found in banana, apple and apricot fruits. Pentyl butanoate is used in food flavouring Pentyl butyrate, also known as pentyl butanoate or amyl butyrate, is an ester that is formed when pentanol is reacted with butyric acid, usually in the presence of sulfuric acid as a catalyst. This ester has a smell reminiscent of pear or apricot. This chemical is used as an additive in cigarettes.

Structure

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

HMDB0034162
     RDKit          3D
Pentyl butanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.8202    0.0533    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.2109    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    0.3205   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.4993   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.6726   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.5385   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4831    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.3548    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.5345    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.6413   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.5449   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -0.3744    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.5581   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    1.0771   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -0.6289    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.1562    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.1413   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.6332   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.5741   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.4624   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.9524    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.5572   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.5323    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.4884    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.7564   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.5541    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    0.5125   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -0.7269    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.2615   -0.7014 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0034162
     RDKit          3D
Pentyl butanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.8202    0.0533    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.2109    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    0.3205   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.4993   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.6726   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.5385   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4831    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.3548    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.5345    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.6413   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.5449   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -0.3744    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.5581   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    1.0771   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -0.6289    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.1562    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.1413   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.6332   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.5741   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.4624   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.9524    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.5572   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.5323    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.4884    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.7564   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.5541    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    0.5125   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -0.7269    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.2615   -0.7014 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0034162
HETATM    1  C1  UNL     1      -4.820   0.053   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.321   0.211   0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.683   0.320  -1.050  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.200   0.499  -0.924  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.590  -0.673  -0.236  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.832  -0.539  -0.114  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.456   0.483   0.557  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.767   1.355   1.100  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.959   0.535   0.627  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.560  -0.641  -0.113  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.054  -0.545  -0.015  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.304  -0.374   0.986  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.044  -0.558  -0.818  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.251   1.077  -0.065  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.955  -0.629   0.901  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.119   1.156   0.850  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.118   1.141  -1.664  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.876  -0.633  -1.624  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.741   0.574  -1.944  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.026   1.462  -0.388  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.041  -0.952   0.715  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.726  -1.557  -0.920  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.275   0.532   1.688  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.269   1.488   0.156  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.168  -0.756  -1.121  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.257  -1.554   0.479  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.324   0.512  -0.279  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.326  -0.727   1.048  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.569  -1.261  -0.701  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0034162
     RDKit          3D
Pentyl butanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.8202    0.0533    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    0.2109    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    0.3205   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.4993   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.6726   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.5385   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4831    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.3548    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.5345    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.6413   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.5449   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -0.3744    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.5581   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    1.0771   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -0.6289    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.1562    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.1413   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.6332   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.5741   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.4624   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.9524    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.5572   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.5323    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.4884    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.7564   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.5541    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    0.5125   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -0.7269    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -1.2615   -0.7014 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amyl butanoate	ChEBI
Amyl butyrate	ChEBI
N-Amyl butyrate	ChEBI
Amyl butanoic acid	Generator
Amyl butyric acid	Generator
N-Amyl butyric acid	Generator
Pentyl butanoic acid	Generator
1-Pentyl butyrate	HMDB
Butanoic acid, pentyl ester	HMDB
Butyric acid, pentyl ester	HMDB
FEMA 2059	HMDB
N-Amyl butyrate, 8ci	HMDB
N-Amyl N-butyrate	HMDB
N-Pentyl butanoate	HMDB
N-Pentyl butyrate	HMDB
N-Pentyl N-butyrate	HMDB
Pentyl butanoate, 9ci	HMDB
Pentyl butyrate	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

pentyl butanoate

Traditional Name

pentyl butyrate

CAS Registry Number

540-18-1

SMILES

CCCCCOC(=O)CCC

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChI Key

CFNJLPHOBMVMNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butyrate ester (CHEBI:87684 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034162)

Source

Endogenous

Endogenous (HMDB: HMDB0034162)

Plant

Plant (HMDB: HMDB0034162)
Theobroma cacao (HMDB: HMDB0034162)

Animal

Animal (HMDB: HMDB0034162)

Exogenous

Food

Food (HMDB: HMDB0034162)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pomes (FooDB: FOOD00856)

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0034162)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034162)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034162)

Lipid metabolism pathway (HMDB: HMDB0034162)

Cellular process

Cell signaling (HMDB: HMDB0034162)

Biochemical process

Lipid transport (HMDB: HMDB0034162)

Role

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-73.2 °C	Not Available
Boiling Point	185.00 to 187.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.06 mg/mL at 20 °C	Not Available
LogP	3.320	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	3.32	ALOGPS
logP	2.84	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7	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	7	ChemAxon
Refractivity	45.12 m³·mol⁻¹	ChemAxon
Polarizability	19.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	136.439	31661259
DarkChem	[M-H]-	134.988	31661259
DeepCCS	[M+H]+	140.992	30932474
DeepCCS	[M-H]-	138.044	30932474
DeepCCS	[M-2H]-	175.1	30932474
DeepCCS	[M+Na]+	150.34	30932474
AllCCS	[M+H]+	140.8	32859911
AllCCS	[M+H-H2O]+	137.0	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	141.1	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	145.6	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.	6.57 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7928 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2273.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	563.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	363.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	727.5 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	728.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1434.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.0 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	1492.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	511.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	532.3 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	20.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentyl butanoate	CCCCCOC(=O)CCC	1308.7	Standard polar	33892256
Pentyl butanoate	CCCCCOC(=O)CCC	1076.5	Standard non polar	33892256
Pentyl butanoate	CCCCCOC(=O)CCC	1116.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-6fa919338a6659829346	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-00di-9000000000-9983d3bae455366d38f6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-006x-9000000000-937c8363d4b8c7c59575	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-6fa919338a6659829346	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-00di-9000000000-9983d3bae455366d38f6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentyl butanoate EI-B (Non-derivatized)	splash10-006x-9000000000-937c8363d4b8c7c59575	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-f03a71b8badf2de6ff09	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentyl butanoate 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 - Pentyl butanoate 10V, Positive-QTOF	splash10-0ab9-7900000000-a07a966ce3fe708e9b0e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 20V, Positive-QTOF	splash10-00di-9100000000-5b2cf24f2417113b34ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 40V, Positive-QTOF	splash10-006x-9000000000-3e82e7f1166f8ec2d0d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 10V, Negative-QTOF	splash10-0aor-9700000000-6350c49e277c764cff2a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 20V, Negative-QTOF	splash10-00kr-9100000000-49191276c743fb72a2cf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 40V, Negative-QTOF	splash10-014u-9000000000-83de45fae189d8de11f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 10V, Negative-QTOF	splash10-052r-9400000000-4d66693cdb740c75bcd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 20V, Negative-QTOF	splash10-00kr-9000000000-f86bd3c639c9880fad5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 40V, Negative-QTOF	splash10-014i-9000000000-90c7f8891927530e440a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 10V, Positive-QTOF	splash10-00dl-9000000000-648980b8cf460d26a8cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 20V, Positive-QTOF	splash10-006x-9000000000-4f6a68f6c4fc10f4466f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentyl butanoate 40V, Positive-QTOF	splash10-0006-9000000000-ef8c0ff132ee32d62a59	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

Extracellular
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

FDB012448

KNApSAcK ID

Not Available

Chemspider ID

10428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentyl butyrate

METLIN ID

Not Available

PubChem Compound

10890

PDB ID

Not Available

ChEBI ID

87684

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pentyl butanoate (HMDB0034162)

MOL for HMDB0034162 (Pentyl butanoate)

3D MOL for HMDB0034162 (Pentyl butanoate)

3D SDF for HMDB0034162 (Pentyl butanoate)

3D-SDF for HMDB0034162 (Pentyl butanoate)

PDB for HMDB0034162 (Pentyl butanoate)

3D PDB for HMDB0034162 (Pentyl butanoate)

SMILES for HMDB0034162 (Pentyl butanoate)

INCHI for HMDB0034162 (Pentyl butanoate)

Structure for HMDB0034162 (Pentyl butanoate)

3D Structure for HMDB0034162 (Pentyl butanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra