Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:29 UTC |
---|
Update date | 2015-07-21 06:50:33 UTC |
---|
Primary ID | FDB021119 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Dibutyl decanedioate |
---|
Description | Dibutyl decanedioate, also known as DBS, 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 Dibutyl decanedioate. |
---|
CAS Number | 109-43-3 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
DBS | Kegg | Dibutyl decanedioic acid | Generator | Dibutyl sebacic acid | Generator, HMDB | Bis(N-butyl) sebacate | HMDB | Bis(N-butyl)sebacate | HMDB | Butyl sebacate | HMDB | Decanedioic acid, 1,10-dibutyl ester | HMDB | Decanedioic acid, dibutyl ester | HMDB | Di(N-butyl) sebacate | HMDB | Di-N-butyl sebacate | HMDB | Di-N-butyl-sebacate | HMDB | Di-N-butylsebacate | HMDB | Dibutyl 1,8-octanedicarboxylate | HMDB | Dibutyl sebacate (NF) | HMDB | Dibutyl sebacinate | HMDB | Dibutylester kyseliny sebakove | HMDB | FEMA 2373 | HMDB | Kodaflex DBS | HMDB | Monoplex DBS | HMDB | N-Butyl sebacate | HMDB | Plasthall DBS | HMDB | Polycizer DBS | HMDB | Reomol DBS | HMDB | Sebacic acid dibutyl ester | HMDB | Sebacic acid, dibutyl ester | HMDB | Staflex DBS | HMDB | Uniflex DBS | HMDB | Dibutyl sebacate | MeSH | Dibutylsebacate | MeSH | Bis(n-butyl) sebacate | biospider | Bis(n-butyl)sebacate | biospider | Di-n-butyl sebacate | biospider | Di-n-butyl-sebacate | biospider | Di-n-butylsebacate | biospider | Di(n-butyl) sebacate | biospider | Dibutyl decanedioate | db_source | N-butyl sebacate | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C18H34O4 |
---|
IUPAC name | 1,10-dibutyl decanedioate |
---|
InChI Identifier | InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 |
---|
InChI Key | PYGXAGIECVVIOZ-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCCCOC(=O)CCCCCCCCC(=O)OCCCC |
---|
Average Molecular Weight | 314.4602 |
---|
Monoisotopic Molecular Weight | 314.245709576 |
---|
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 | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Liquid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 68.75%; H 10.90%; O 20.35% | DFC |
---|
Melting Point | Mp 12° | DFC |
---|
Boiling Point | Bp 345° | DFC |
---|
Experimental Water Solubility | 0.04 mg/mL at 20 oC | RIDDICK,JA et al. (1986) |
---|
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 | d25 0.93 | DFC |
---|
Refractive Index | n20D 1.4433 | DFC |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-9730000000-9cf5ac14e673701613db | 2014-09-20 | View Spectrum | GC-MS | Dibutyl decanedioate, non-derivatized, GC-MS Spectrum | splash10-052p-7910000000-ddef7e520d4682270616 | Spectrum | GC-MS | Dibutyl decanedioate, non-derivatized, GC-MS Spectrum | splash10-014l-0269000000-ea80f1079920fdbba712 | Spectrum | GC-MS | Dibutyl decanedioate, non-derivatized, GC-MS Spectrum | splash10-052p-7910000000-ddef7e520d4682270616 | Spectrum | GC-MS | Dibutyl decanedioate, non-derivatized, GC-MS Spectrum | splash10-014l-0269000000-ea80f1079920fdbba712 | Spectrum | Predicted GC-MS | Dibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bvl-9750000000-477103a747cc0a1a93cd | Spectrum | Predicted GC-MS | Dibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0930000000-a7ea0c9209b5ce68b0f9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9000000000-b565e48548642f8a520e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3900000000-145ffebe938009b15cef | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-4149000000-0870e45363ff44545748 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9220000000-dc89dfce1cadee632f81 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-a6f35a7219c6047e78ad | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dr-3169000000-ba6ba99fe86e72b131a5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0c09-5792000000-faf43c5c50ed3f9e04d5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9630000000-82b5379885f65dbea1fe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2459000000-f63b9e73240ee08b7743 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-9781000000-24a905363d14be44015a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-3970773affbaeebbc00f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0019000000-6ff89dbb05113fef5787 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-0395000000-ce2f6d0e0c348c460428 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udj-1960000000-cbdf4381b889639adfce | 2021-09-22 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum |
|
---|
External Links |
---|
ChemSpider ID | 13837584 |
---|
ChEMBL ID | CHEMBL2106225 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 7986 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41220 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BFT20-O:NLM40-D |
---|
EAFUS ID | 881 |
---|
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 | rw1028411 |
---|
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 |
---|
faint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|