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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:09 UTC

Update Date

2023-02-21 17:20:16 UTC

HMDB ID

HMDB0031291

Secondary Accession Numbers

HMDB31291

Metabolite Identification

Common Name

Methyl caprylate

Description

Methyl caprylate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl caprylate.

Structure

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

HMDB0031291
     RDKit          3D
Methyl caprylate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0989    0.3683   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1557    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0636   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.3714    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2448    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.0157   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.1379   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.8515    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0833    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3511   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.1078    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6063   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.6594   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1606   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.0255    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.0552    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.9318   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9744   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.6442    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.2938    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.6612    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.4683    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4110   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8843   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.3065   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.0368   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.6846    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.4327    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.9712    0.6737 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  1  0
  8  9  2  0
  8 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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0031291
     RDKit          3D
Methyl caprylate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0989    0.3683   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1557    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0636   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.3714    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2448    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.0157   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.1379   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.8515    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0833    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3511   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.1078    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6063   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.6594   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1606   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.0255    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.0552    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.9318   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9744   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.6442    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.2938    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.6612    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.4683    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4110   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8843   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.3065   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.0368   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.6846    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.4327    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.9712    0.6737 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  1  0
  8  9  2  0
  8 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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0031291
HETATM    1  C1  UNL     1      -4.099   0.368  -0.754  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.960   0.156   0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.174  -1.064  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.011  -1.371   0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.017  -0.245   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.525   0.016  -0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.540   1.138  -0.630  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.699   0.851   0.226  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.576   1.083   1.475  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.916   0.351  -0.196  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.980   0.108   0.726  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.305  -0.606  -1.242  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.040   0.659  -0.239  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.807   1.161  -1.484  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.437  -0.025   1.215  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.322   1.055   0.317  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.881  -1.932  -0.196  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.860  -0.974  -1.276  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.401  -1.644   1.691  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.525  -2.294   0.279  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.507   0.661   1.137  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.824  -0.468   1.445  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.355   0.411  -1.216  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.855  -0.884  -1.149  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.905   1.307  -1.658  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.026   2.037  -0.207  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.871   0.685   0.387  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.743   0.433   1.747  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.240  -0.971   0.674  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   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   27   28   29
END

HMDB0031291
     RDKit          3D
Methyl caprylate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0989    0.3683   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1557    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0636   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.3714    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2448    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.0157   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.1379   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.8515    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0833    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3511   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.1078    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6063   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.6594   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1606   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.0255    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.0552    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.9318   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9744   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.6442    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.2938    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.6612    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.4683    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4110   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8843   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.3065   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.0368   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.6846    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.4327    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.9712    0.6737 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  1  0
  8  9  2  0
  8 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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 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
Caprylic acid methyl ester	ChEBI
Octanoic acid methyl ester	ChEBI
Caprylate methyl ester	Generator
Octanoate methyl ester	Generator
Methyl caprylic acid	Generator
Methyl ester octanoic acid	HMDB
Methyl ester OF octanoic acid	HMDB
Methyl N-octanoate	HMDB
Methyl octanoate	HMDB
Methyl octylate	HMDB
N-Caprylic acid methyl ester	HMDB
Octanoic acid, methyl ester	HMDB
Uniphat a20	HMDB
Methyl caprylate	ChEBI
Methyl octanoic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

methyl octanoate

Traditional Name

methyl octanoate

CAS Registry Number

111-11-5

SMILES

CCCCCCCC(=O)OC

InChI Identifier

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

InChI Key

JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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

octanoate ester (CHEBI:87432 )
fatty acid methyl ester (CHEBI:87432 )
Wax monoesters (LMFA07010446 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031291)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031291)

Source

Endogenous

Endogenous (HMDB: HMDB0031291)

Plant

Plant (HMDB: HMDB0031291)

Animal

Animal (HMDB: HMDB0031291)

Exogenous

Food

Food (HMDB: HMDB0031291)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Kohlrabi (FooDB: FOOD00033)

Fruit vegetable

Pepper (C. frutescens) (FooDB: FOOD00428)

Fruit

Tropical fruit

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Tea

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031291)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031291)

Cellular process

Cell signaling (HMDB: HMDB0031291)

Biochemical process

Lipid transport (HMDB: HMDB0031291)

Role

Biological role

Energy storage (HMDB: HMDB0031291)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031291)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0031291)
Flavoring Agent (HMDB: HMDB0031291)

Fragrance (HMDB: HMDB0031291)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-40 °C	Not Available
Boiling Point	194.00 to 195.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.064 mg/mL at 20 °C	Not Available
LogP	3.333 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.85	ChemAxon
logS	-3	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	45.04 m³·mol⁻¹	ChemAxon
Polarizability	19.44 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]+	138.83	31661259
DarkChem	[M-H]-	134.744	31661259
DeepCCS	[M+H]+	136.517	30932474
DeepCCS	[M-H]-	133.035	30932474
DeepCCS	[M-2H]-	169.731	30932474
DeepCCS	[M+Na]+	145.324	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	144.3	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	141.4	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl caprylate	CCCCCCCC(=O)OC	1382.4	Standard polar	33892256
Methyl caprylate	CCCCCCCC(=O)OC	1108.9	Standard non polar	33892256
Methyl caprylate	CCCCCCCC(=O)OC	1154.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate GC-MS (Non-derivatized)	splash10-000i-9300000000-bea944e846b041febf22	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate CI-B (Non-derivatized)	splash10-0a4i-3900000000-078c49d086663e2907c2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate EI-B (Non-derivatized)	splash10-00dl-9000000000-40ffa5798d07e48f1902	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate EI-B (Non-derivatized)	splash10-00dl-9000000000-11d861be484d298f17df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate GC-MS (Non-derivatized)	splash10-000i-9300000000-bea944e846b041febf22	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl caprylate GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-9ca6bbfde17164ee971b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl caprylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-930c8a9130d2ca7f39a6	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl caprylate 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 - Methyl caprylate 10V, Positive-QTOF	splash10-0a6r-1900000000-1111d5f944f693f3b8f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 20V, Positive-QTOF	splash10-0a70-9700000000-d1f443b1653b14820f48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 40V, Positive-QTOF	splash10-052f-9000000000-5e3df1294c8b49d4fa97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 10V, Negative-QTOF	splash10-0a4i-0900000000-2ebf2665612aefa01b17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 20V, Negative-QTOF	splash10-0a6r-2900000000-9a5f9e85ad9759d0a31c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 40V, Negative-QTOF	splash10-052f-9200000000-876e4f10ebb4ed875385	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 10V, Negative-QTOF	splash10-0a6r-0900000000-0f7c3929f3c39da1ccd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 20V, Negative-QTOF	splash10-0a4i-0900000000-3296ea92bea26ee6fd7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 40V, Negative-QTOF	splash10-0a4i-9100000000-f90823d722ac02e0a6aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 10V, Positive-QTOF	splash10-0a4i-9200000000-513cf8d129ceb1c36d94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 20V, Positive-QTOF	splash10-0a4l-9000000000-2b1692e5d77ccf327807	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl caprylate 40V, Positive-QTOF	splash10-0a4l-9000000000-e4797f3189e2907d11cf	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003337

KNApSAcK ID

C00051552

Chemspider ID

7800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8091

PDB ID

Not Available

ChEBI ID

87432

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008791

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 Methyl caprylate (HMDB0031291)

MOL for HMDB0031291 (Methyl caprylate)

3D MOL for HMDB0031291 (Methyl caprylate)

3D SDF for HMDB0031291 (Methyl caprylate)

3D-SDF for HMDB0031291 (Methyl caprylate)

PDB for HMDB0031291 (Methyl caprylate)

3D PDB for HMDB0031291 (Methyl caprylate)

SMILES for HMDB0031291 (Methyl caprylate)

INCHI for HMDB0031291 (Methyl caprylate)

Structure for HMDB0031291 (Methyl caprylate)

3D Structure for HMDB0031291 (Methyl caprylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra