Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:19 UTC |
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Update date | 2015-07-20 23:27:34 UTC |
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Primary ID | FDB016237 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Citronellyl alpha-toluate |
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Description | Citronellyl alpha-toluate, also known as citronellyl a-toluic acid or citronellyl phenylacetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Citronellyl alpha-toluate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 139-70-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Citronellyl a-toluate | Generator | Citronellyl a-toluic acid | Generator | Citronellyl alpha-toluic acid | Generator | Citronellyl α-toluate | Generator | Citronellyl α-toluic acid | Generator | 3,7-Dimethyl-6-octen-1-yl phenylacetate | HMDB | 3,7-Dimethyl-6-octenyl benzeneacetate | HMDB | 3,7-Dimethyl-6-octenyl phenylacetate | HMDB | Acetic acid, phenyl-, 3,7-dimethyl-6-octenyl ester | HMDB | Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester | HMDB | Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester | HMDB | Citronellyl phenylacetate | HMDB | e 2157 | HMDB | FEMA 2315 | HMDB | Citronellyl alpha-toluate | biospider | E 2157 | db_source |
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Predicted Properties | |
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Chemical Formula | C18H26O2 |
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IUPAC name | 3,7-dimethyloct-6-en-1-yl 2-phenylacetate |
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InChI Identifier | InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3 |
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InChI Key | CVJBFMVLVJZZMM-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CCOC(=O)CC1=CC=CC=C1)CCC=C(C)C |
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Average Molecular Weight | 274.3978 |
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Monoisotopic Molecular Weight | 274.193280076 |
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Classification |
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Description | belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 78.79%; H 9.55%; O 11.66% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 342° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d20 1.51 | DFC |
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Refractive Index | n20D 1.5100 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 8437 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8767 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37230 |
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CRC / DFC (Dictionary of Food Compounds) ID | JRJ33-M:KOY20-T |
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EAFUS ID | 702 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1020951 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| honey |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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