Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:11:36 UTC |
---|
Update date | 2019-11-26 03:11:07 UTC |
---|
Primary ID | FDB015020 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 2,3,4-Trimethyl-3-pentanol |
---|
Description | 2,3,4-Trimethyl-3-pentanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,3,4-Trimethyl-3-pentanol is a fruity tasting compound. 2,3,4-Trimethyl-3-pentanol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,3,4-trimethyl-3-pentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3,4-Trimethyl-3-pentanol. |
---|
CAS Number | 3054-92-0 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C8H18O |
---|
IUPAC name | 2,3,4-trimethylpentan-3-ol |
---|
InChI Identifier | InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3 |
---|
InChI Key | PLSMHHUFDLYURK-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)C(C)(O)C(C)C |
---|
Average Molecular Weight | 130.2279 |
---|
Monoisotopic Molecular Weight | 130.135765198 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Tertiary alcohols |
---|
Alternative Parents | |
---|
Substituents | - Tertiary alcohol
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 2,3,4-Trimethyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-9100000000-462678521cb0a1a914f7 | Spectrum | Predicted GC-MS | 2,3,4-Trimethyl-3-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0076-9500000000-82537b0bbbba1a9a6f56 | Spectrum | Predicted GC-MS | 2,3,4-Trimethyl-3-pentanol, 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 | splash10-03e9-0900000000-8da3ba368a962ee19e7c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-3900000000-7eaa586dae077aeae2e6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-9400000000-88a1928b43c3dfd89a9a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-687b4b9aaa571cd51217 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-f3dfae1531b5db977c9f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03g0-7900000000-3fc5392b46e8a9a89b03 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9300000000-c52c31b8e474ccea31aa | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xv-9100000000-bf1acfa49fce3dbd3f5c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r6-9000000000-a95cacdc51e1a68fb20a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-aaa4ad827ef171a5b04a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0900000000-c2acf4d05d11233c1069 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3900000000-92445d553d4959a9cc90 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 454012 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 520484 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB36166 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JXY01-O:JXY01-O |
---|
EAFUS ID | 3764 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1457521 |
---|
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 |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|