Showing Compound Isopropyl hexanoate (FDB020163)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2019-11-26 03:18:34 UTC

Primary ID

FDB020163

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

2311-46-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methylethyl hexanoate	HMDB
FEMA 2950	HMDB
Hexanoic acid, 1-methylethyl ester	HMDB
Hexanoic acid, isopropyl ester	HMDB
iso-Propyl N-hexanoate	HMDB
Iso-propyl n-hexanoate	biospider
Isopropyl caproate	HMDB
Isopropyl capronate	HMDB
Isopropyl hexanoate	db_source
Isopropyl hexanoic acid	Generator

Showing 1 to 10 of 15 entries

Predicted 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

Chemical Formula

C9H18O2

IUPAC name

propan-2-yl hexanoate

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

Isomeric SMILES

CCCCCC(=O)OC(C)C

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp2 34°	DFC
Charge	Not Available
Density	d204 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-066r-1900000000-1bae1a9aaa35c1c745c0	Spectrum
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-78c00e08ab30763b5e58	Spectrum
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-65c44990c986622035d4	Spectrum
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-066r-1900000000-1bae1a9aaa35c1c745c0	Spectrum
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-78c00e08ab30763b5e58	Spectrum
GC-MS	Isopropyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-65c44990c986622035d4	Spectrum
Predicted GC-MS	Isopropyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-2ef5a2bb1237d1b90a4d	Spectrum
Predicted GC-MS	Isopropyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-6900000000-aa8d4160633a333c3dbc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fs-9200000000-6fa457684040e997af53	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-bdf7d94ae48b38edd27c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5900000000-5e731bf9cce0170909b5	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-45d9453aa1c66c2be34c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-5ae30e9c0cd247fac03e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-5263727dc34c9d3c598a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-9000000000-2bb2a65906e02e99a10f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-a36f4f95e2362194c172	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mp-9300000000-e81a26ffbc2c3044a487	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-6077a01b0b2d8f8baefd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c096c63f0a3f25d83217	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15951

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16832

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40430

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:MLL12-G

EAFUS ID

1919

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

2311-46-8

GoodScent ID

rw1034151

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
logenberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.