Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:47:47 UTC |
---|
Update Date | 2022-03-07 02:55:23 UTC |
---|
HMDB ID | HMDB0037544 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (±)-2-Dodecylcyclobutanone |
---|
Description | (±)-2-Dodecylcyclobutanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review a significant number of articles have been published on (±)-2-Dodecylcyclobutanone. |
---|
Structure | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3 |
---|
Synonyms | Value | Source |
---|
2-Dodecyl cyclobutanone | HMDB | 2-Dodecylcyclobutanone | HMDB |
|
---|
Chemical Formula | C16H30O |
---|
Average Molecular Weight | 238.4088 |
---|
Monoisotopic Molecular Weight | 238.229665582 |
---|
IUPAC Name | 2-dodecylcyclobutan-1-one |
---|
Traditional Name | 2-dodecylcyclobutan-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCC1CCC1=O |
---|
InChI Identifier | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3 |
---|
InChI Key | VVKRFZDUZMLMQM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Cyclic ketones |
---|
Alternative Parents | |
---|
Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 25 - 27 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(±)-2-Dodecylcyclobutanone,1TMS,isomer #1 | CCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1 | 1937.7 | Semi standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TMS,isomer #1 | CCCCCCCCCCCCC1=C(O[Si](C)(C)C)CC1 | 2022.0 | Standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TMS,isomer #2 | CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C | 1913.4 | Semi standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TMS,isomer #2 | CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C | 1954.5 | Standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TBDMS,isomer #1 | CCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1 | 2180.6 | Semi standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TBDMS,isomer #1 | CCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1 | 2188.9 | Standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TBDMS,isomer #2 | CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C | 2153.6 | Semi standard non polar | 33892256 | (±)-2-Dodecylcyclobutanone,1TBDMS,isomer #2 | CCCCCCCCCCCCC1CC=C1O[Si](C)(C)C(C)(C)C | 2097.3 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-052g-7910000000-9445f23e9e716cb43b0c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-2-Dodecylcyclobutanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Positive-QTOF | splash10-000i-1390000000-5408aeecea463a0e164c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Positive-QTOF | splash10-053r-6930000000-a7d3fc3be0cc034391ff | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Positive-QTOF | splash10-0006-9500000000-6ba9627f289097465632 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Negative-QTOF | splash10-000i-0190000000-5f624d3eab56c9ed5f25 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Negative-QTOF | splash10-000i-1190000000-412228a2a372e242e0a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Negative-QTOF | splash10-0006-9110000000-44262e858f2657edd345 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Positive-QTOF | splash10-000i-7190000000-3e11bc6ea0d345ff622b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Positive-QTOF | splash10-052f-9110000000-bb828306b5f09fde538b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Positive-QTOF | splash10-052f-9000000000-fe79f7382604069c47ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 10V, Negative-QTOF | splash10-000i-0090000000-0a6dd90f6443760f4b2c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 20V, Negative-QTOF | splash10-000i-1090000000-14e5e3f8348c61f6e4b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-2-Dodecylcyclobutanone 40V, Negative-QTOF | splash10-01c9-9420000000-3a01b6e366125c0af02c | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|