Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:42 UTC |
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Update date | 2019-11-26 03:08:23 UTC |
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Primary ID | FDB013410 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Citronellyl acetate |
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Description | Citronellyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Citronellyl acetate. |
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CAS Number | 150-84-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Citronellyl acetic acid | Generator | (+)-beta-Citronellol acetate | HMDB | (+)-R-Citronellol acetate | HMDB | (R)-(+)-beta-Citronellol acetate | HMDB | (R)-3,7-Dimethyloct-6-enyl acetate | HMDB | 3,7-Dimethyl-acetate(R)-6-octen-1-ol | HMDB | R)-(+)-Citronellol acetate | PhytoBank | (R)-(+)-Citronellyl acetate | PhytoBank | (R)-Citronellol acetate | PhytoBank | (±)-Citronellyl acetate | PhytoBank | 1-Acetoxy-3,7-dimethyloct-6-ene | PhytoBank | 3,7-Dimethyl-6-octen-1-yl acetate | PhytoBank | 8-Acetoxy-2,6-dimethyl-2-octene | PhytoBank | Cephrol acetate | PhytoBank | Citronellyl acetate | PhytoBank | dl-Citronellol acetate | PhytoBank | beta-Citronellol acetate | PhytoBank | β-Citronellol acetate | PhytoBank | beta-Citronellyl acetate | PhytoBank | β-Citronellyl acetate | PhytoBank | 6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)- | biospider |
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Predicted Properties | |
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Chemical Formula | C12H22O2 |
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IUPAC name | (3R)-3,7-dimethyloct-6-en-1-yl acetate |
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InChI Identifier | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1 |
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InChI Key | JOZKFWLRHCDGJA-LLVKDONJSA-N |
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Isomeric SMILES | C[C@@H](CCOC(C)=O)CCC=C(C)C |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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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
- Acyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 72.68%; H 11.18%; O 16.14% | DFC |
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Melting Point | Not Available | |
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Boiling Point | 115 oC at 1.00E+01 mm Hg | |
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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 | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Citronellyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kf-9400000000-acc4ce165ff72491ef4d | Spectrum | Predicted GC-MS | Citronellyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-8e70c057db6a0a81c8ff | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-7900000000-362e2a5ce267864d59e4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9000000000-637b894db5a309c02dea | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3900000000-2bfca3de0eaa640e14d6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-aa25f940c0aadb8a59e6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9200000000-56d6c53f5fbdbe4c9a81 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9200000000-03a8e205d6a049356fe1 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-995316cfd01233c46244 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053r-9400000000-7ea1d82e221a84d56f03 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-9000000000-cf56e8724981e47b9ed7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nf-9000000000-732bfb819967673653cf | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 5140836 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6708682 |
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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 | HMDB34844 |
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CRC / DFC (Dictionary of Food Compounds) ID | JRJ33-M:HWY11-O |
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EAFUS ID | 697 |
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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 | Not Available |
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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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rose |
- 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
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- 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
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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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