Showing Compound Bis(1-methylethyl) hexanedioate (FDB021768)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:09 UTC

Update date

2015-07-21 06:55:55 UTC

Primary ID

FDB021768

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bis(1-methylethyl) hexanedioate

Description

Bis(1-methylethyl) hexanedioate 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 small amount of articles have been published on Bis(1-methylethyl) hexanedioate.

CAS Number

6938-94-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Bis(1-methylethyl) hexanedioic acid	Generator
Diisopropyl ester	HMDB
Hexanedioic acid, 9ci	HMDB
Adipic acid diisopropyl ester	MeSH
Bis(1-methylethyl) hexanedioate	db_source
Diisopropyl adipate	db_source
Hexanedioic acid, 9CI; Diisopropyl ester	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.33	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	26.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H22O4

IUPAC name

1,6-bis(propan-2-yl) hexanedioate

InChI Identifier

InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

ZDQWESQEGGJUCH-UHFFFAOYSA-N

Isomeric SMILES

CC(C)OC(=O)CCCCC(=O)OC(C)C

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.151809188

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:34711 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.58%; H 9.63%; O 27.79%	DFC
Melting Point	Mp -1°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.4247	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-004l-8900000000-1203c50a00ac4df4e6fd	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0089-0970000000-609857f7f208ed31e644	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0fb9-3900000000-0301cb1f7aa767a05574	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-004i-5900000000-94c538c8026f18458559	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-004l-8900000000-1203c50a00ac4df4e6fd	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0089-0970000000-609857f7f208ed31e644	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0fb9-3900000000-0301cb1f7aa767a05574	Spectrum
GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum	splash10-004i-5900000000-94c538c8026f18458559	Spectrum
Predicted GC-MS	Bis(1-methylethyl) hexanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9600000000-674067c1a9c6b6efc93d	Spectrum
Predicted GC-MS	Bis(1-methylethyl) hexanedioate, 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	splash10-001i-3890000000-e55c81e9c8cdf9e9e498	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-8910000000-ad8ddfd73e248747183c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9100000000-087eda75e620c9a9ff58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4290000000-3feefd560b61c2d25f9d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9220000000-ef572690a71dd027a695	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1bbc69f99ccbd64fa982	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0890000000-353cdfbc3c2c7b18b83f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-3920000000-03e80542f6525d74013d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9800000000-63eb9a9c52269287cf87	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001a-1930000000-9995a9a48463910ac50e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-e89c70214d2c1878da3a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d82fe681dcd8886de361	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41613

CRC / DFC (Dictionary of Food Compounds) ID

DFV47-H:HOD54-Y

EAFUS ID

Not Available

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

Not Available

GoodScent ID

rw1299391

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
estery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sour	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.