Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:34 UTC |
---|
Update date | 2020-09-17 15:42:20 UTC |
---|
Primary ID | FDB002916 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Undecanal |
---|
Description | Undecanal, also known as undecyl aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are aldehydes with a chain length containing between 6 and 12 carbon atoms. Thus, undecanal is considered to be a fatty aldehyde lipid molecule. Undecanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanal is a sweet, aldehydic, citrus-tasting compound. It is a colourless, oily liquid frequently used in perfumes. It is produced commercially by hydroformylation of decene. Undecanal is found in a number of food products including corianders and carrots, celery stalks, wild celeries, evergreen blackberries, corns, and sweet basils. This could make undecanal a potential biomarker for the consumption of these foods. Undecanal is also found in many essential oils including citrus orange essential oil and grapefruit essential oil.. Undecanal is also a male sex pheromone used by the greater wax moth, Galleria mellonella (PMID: 24692052). |
---|
CAS Number | 112-44-7 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
N-Undecanal | ChEBI | Undecanaldehyde | ChEBI | Undecyl aldehyde | ChEBI | Undecylaldehyde | ChEBI | Undecylic aldehyde | ChEBI | 1-Undecanal | HMDB | Aldehyde C-11 | HMDB | C11 Aldehyde | HMDB | FEMA 3092 | HMDB | Hendecanal | HMDB | Hendecanaldehyde | HMDB | N-Indecyl aldehyde | HMDB | C11 aldehyde | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C11H22O |
---|
IUPAC name | undecanal |
---|
InChI Identifier | InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 |
---|
InChI Key | KMPQYAYAQWNLME-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCCCCCCCCCC=O |
---|
Average Molecular Weight | 170.2918 |
---|
Monoisotopic Molecular Weight | 170.167065326 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Medium-chain aldehydes |
---|
Alternative Parents | |
---|
Substituents | - Medium-chain aldehyde
- Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Liquid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 77.58%; H 13.02%; O 9.40% | DFC |
---|
Melting Point | Mp -4° | DFC |
---|
Boiling Point | Bp18 116-117° | DFC |
---|
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 | d234 0.83 | DFC |
---|
Refractive Index | n23D 1.4322 | DFC |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-9000000000-bf7a71c1bd03239ab7a8 | 2015-03-01 | View Spectrum | GC-MS | Undecanal, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-2fcad3720d90d5be38ab | Spectrum | GC-MS | Undecanal, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-0e1bd3711b82727e6689 | Spectrum | GC-MS | Undecanal, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-2fcad3720d90d5be38ab | Spectrum | GC-MS | Undecanal, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-0e1bd3711b82727e6689 | Spectrum | Predicted GC-MS | Undecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ds-9300000000-c3569944af589d82620e | Spectrum | Predicted GC-MS | Undecanal, 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 | splash10-00di-1900000000-67b8841e092bbd49e391 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fkc-8900000000-048c31ce18fdfae436c8 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-f2b47c943ccc26690308 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-aabb1d97bb6f95daa821 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-f185c1a0cfe4a12e3a09 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-124d4d8149a47c2e115f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-7a5d95d357c6f78b7dc1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-0925f8e909be3802e81e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9100000000-f375053b96a257e1a71e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-a61bb0f115a58f2d2f14 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-19d6c4481d4c1eb2de63 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-a1bab10efed00523cacb | 2021-09-23 | 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 | 7894 |
---|
ChEMBL ID | CHEMBL1236576 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 8186 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | DB04093 |
---|
HMDB ID | HMDB30941 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | CPF27-G:CPF27-G |
---|
EAFUS ID | 3796 |
---|
Dr. Duke ID | UNDECYLALDEHYDE|UNDECANAL|UNDECAN-1-AL |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00032442 |
---|
HET ID | UNA |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | 112-44-7 |
---|
GoodScent ID | rw1026811 |
---|
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 | Descriptor | ID | Definition | Reference |
---|
flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
|
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
oil |
- 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
| pungent |
- 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
| sweet |
- 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
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| soapy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aldehydic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- 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.
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| laundry |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|