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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:21 UTC

Update Date

2023-02-21 17:28:15 UTC

HMDB ID

HMDB0040430

Secondary Accession Numbers

HMDB40430

Metabolite Identification

Common Name

Isopropyl hexanoate

Description

Isopropyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl hexanoate.

Structure

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

HMDB0040430
     RDKit          3D
Isopropyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5800    1.1511   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.7023   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.7373   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.3038    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.6041    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6048    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -1.1698   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.0048    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.0314   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.6521   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.4159   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.8452   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2687   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.7909   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.8138    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3738    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.8146   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3113   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.4051    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -2.3521    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.1112    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4481    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -0.5713   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -0.2090   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7368   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4670    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.4448   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.9777   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.8448   -1.4325 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 10 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

HMDB0040430
     RDKit          3D
Isopropyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5800    1.1511   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.7023   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.7373   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.3038    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.6041    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6048    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -1.1698   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.0048    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.0314   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.6521   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.4159   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.8452   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2687   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.7909   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.8138    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3738    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.8146   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3113   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.4051    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -2.3521    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.1112    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4481    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -0.5713   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -0.2090   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7368   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4670    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.4448   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.9777   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.8448   -1.4325 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 10 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    HMDB0040430
HETATM    1  C1  UNL     1       3.580   1.151  -1.264  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.834   0.702  -0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.420  -0.737  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.676  -1.304   0.943  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.412  -0.604   1.303  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.589  -0.605   0.213  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.353  -1.170  -0.893  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.830   0.005   0.336  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.732  -0.031  -0.729  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.060  -0.652  -0.360  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.019   1.416  -1.133  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.635   0.845  -1.249  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.577   2.269  -1.353  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.042   0.791  -2.170  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.490   0.814   0.857  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.934   1.374   0.043  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.916  -0.815  -1.194  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.394  -1.311  -0.269  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.371  -1.405   1.803  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.380  -2.352   0.645  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.012  -1.111   2.192  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.632   0.448   1.643  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.357  -0.571  -1.624  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.822  -0.209  -1.049  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.999  -1.737  -0.598  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.343  -0.467   0.679  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.753   1.445  -1.978  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.393   1.978  -0.256  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.030   1.845  -1.433  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    7    8
CONECT    8    9
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0040430
     RDKit          3D
Isopropyl hexanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.5800    1.1511   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.7023   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.7373   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.3038    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.6041    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6048    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -1.1698   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.0048    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.0314   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.6521   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.4159   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.8452   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2687   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.7909   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.8138    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3738    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.8146   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3113   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.4051    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -2.3521    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.1112    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4481    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -0.5713   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -0.2090   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7368   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4670    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.4448   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.9777   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.8448   -1.4325 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 10 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
Isopropyl hexanoic acid	Generator
1-Methylethyl hexanoate	HMDB
FEMA 2950	HMDB
Hexanoic acid, 1-methylethyl ester	HMDB
Hexanoic acid, isopropyl ester	HMDB
iso-Propyl N-hexanoate	HMDB
Isopropyl caproate	HMDB
Isopropyl capronate	HMDB
Isopropyl hexylate	HMDB
N-C5H11C(O)OCH(CH3)2	HMDB
N-Caproic acid isopropyl ester	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

propan-2-yl hexanoate

Traditional Name

isopropyl hexanoate

CAS Registry Number

2311-46-8

SMILES

CCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

InChI Key

JSHDAORXSNJOBA-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

Wax monoesters (LMFA07010676 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040430)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040430)

Source

Endogenous

Endogenous (HMDB: HMDB0040430)

Plant

Plant (HMDB: HMDB0040430)

Animal

Animal (HMDB: HMDB0040430)

Exogenous

Food

Food (HMDB: HMDB0040430)

Fruit

Fruits (FooDB: FOOD00871)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040430)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040430)

Lipid metabolism pathway (HMDB: HMDB0040430)

Cellular process

Cell signaling (HMDB: HMDB0040430)

Biochemical process

Lipid transport (HMDB: HMDB0040430)

Role

Biological role

Energy source (HMDB: HMDB0040430)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040430)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040430)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	172.00 to 173.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	117.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.177 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.73	ChemAxon
logS	-2.5	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	6	ChemAxon
Refractivity	45.01 m³·mol⁻¹	ChemAxon
Polarizability	19.35 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]+	137.741	31661259
DarkChem	[M-H]-	135.992	31661259
DeepCCS	[M+H]+	142.058	30932474
DeepCCS	[M-H]-	139.154	30932474
DeepCCS	[M-2H]-	176.222	30932474
DeepCCS	[M+Na]+	151.479	30932474
AllCCS	[M+H]+	140.8	32859911
AllCCS	[M+H-H2O]+	136.9	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl hexanoate	CCCCCC(=O)OC(C)C	1240.0	Standard polar	33892256
Isopropyl hexanoate	CCCCCC(=O)OC(C)C	1022.3	Standard non polar	33892256
Isopropyl hexanoate	CCCCCC(=O)OC(C)C	1043.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate CI-B (Non-derivatized)	splash10-066r-1900000000-1bae1a9aaa35c1c745c0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-78c00e08ab30763b5e58	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-65c44990c986622035d4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate CI-B (Non-derivatized)	splash10-066r-1900000000-1bae1a9aaa35c1c745c0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-78c00e08ab30763b5e58	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)	splash10-0006-9100000000-65c44990c986622035d4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-2ef5a2bb1237d1b90a4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl hexanoate 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 - Isopropyl hexanoate 10V, Positive-QTOF	splash10-0a4j-6900000000-aa8d4160633a333c3dbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Positive-QTOF	splash10-08fs-9200000000-6fa457684040e997af53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Positive-QTOF	splash10-052f-9000000000-bdf7d94ae48b38edd27c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Negative-QTOF	splash10-0a4i-5900000000-5e731bf9cce0170909b5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Negative-QTOF	splash10-0a4i-9300000000-45d9453aa1c66c2be34c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-5ae30e9c0cd247fac03e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Negative-QTOF	splash10-0002-9000000000-5263727dc34c9d3c598a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Negative-QTOF	splash10-056s-9000000000-2bb2a65906e02e99a10f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-a36f4f95e2362194c172	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Positive-QTOF	splash10-05mp-9300000000-e81a26ffbc2c3044a487	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Positive-QTOF	splash10-006x-9000000000-6077a01b0b2d8f8baefd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Positive-QTOF	splash10-0006-9000000000-c096c63f0a3f25d83217	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

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

FDB020163

KNApSAcK ID

Not Available

Chemspider ID

15951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034151

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 Isopropyl hexanoate (HMDB0040430)

MOL for HMDB0040430 (Isopropyl hexanoate)

3D MOL for HMDB0040430 (Isopropyl hexanoate)

3D SDF for HMDB0040430 (Isopropyl hexanoate)

3D-SDF for HMDB0040430 (Isopropyl hexanoate)

PDB for HMDB0040430 (Isopropyl hexanoate)

3D PDB for HMDB0040430 (Isopropyl hexanoate)

SMILES for HMDB0040430 (Isopropyl hexanoate)

INCHI for HMDB0040430 (Isopropyl hexanoate)

Structure for HMDB0040430 (Isopropyl hexanoate)

3D Structure for HMDB0040430 (Isopropyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra