Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:56 UTC |
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Update date | 2019-11-26 03:11:54 UTC |
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Primary ID | FDB015598 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+)-Myrtenyl formate |
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Description | (+)-Myrtenyl formate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (+)-Myrtenyl formate. |
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CAS Number | 72928-52-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(+)-Myrtenyl formic acid | Generator | (7,7-Dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formate | HMDB | FEMA 3405 | HMDB | Myrtenyl formate | HMDB | {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formic acid | Generator | (+)-Myrtenyl formate | manual |
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Predicted Properties | |
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Chemical Formula | C11H16O2 |
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IUPAC name | {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate |
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InChI Identifier | InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3 |
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InChI Key | QHPJGDWWLWJMPM-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)C2CC1C(COC=O)=CC2 |
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Average Molecular Weight | 180.2435 |
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Monoisotopic Molecular Weight | 180.115029756 |
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Classification |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Pinane monoterpenoid
- Bicyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 73.30%; H 8.95%; O 17.75% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp10 93-97° | 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 | [a]25D -55 (c, 1.5 in CHCl3) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | d20 1.01 | DFC |
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Refractive Index | nD 1.4794 | DFC |
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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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GC-MS | (+)-Myrtenyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-3fdb69148a6dde9d4d4e | Spectrum | GC-MS | (+)-Myrtenyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-3fdb69148a6dde9d4d4e | Spectrum | Predicted GC-MS | (+)-Myrtenyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00a6-9800000000-ef0d5c689992d27305fe | Spectrum | Predicted GC-MS | (+)-Myrtenyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (+)-Myrtenyl formate, 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 | splash10-001r-0900000000-067386f581c4610a4270 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-0f6ffa626b2c6de7136b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-9500000000-4dca13820ac5a18055b6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-aec045f68d257b956bfe | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbc-2900000000-fe5b625bb9cf3891bf5c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xu-3900000000-32c507f1312db92ecec9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003r-0900000000-8bd2c51b1c9373c0898a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-8900000000-b038eb63282e9a2b08e6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gc4-1900000000-a37695b426dd68dbb5c2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-265cb870a5c5c22ae6d5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-f6311251338e023b661e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0900000000-fd3250412d66b4a0b701 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4934572 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6429195 |
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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 | HMDB36669 |
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CRC / DFC (Dictionary of Food Compounds) ID | JGW26-A:KDS09-T |
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EAFUS ID | 1759 |
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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 | rw1436271 |
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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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woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pine |
- 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.
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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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