Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:02:27 UTC |
---|
Update Date | 2021-09-26 22:53:02 UTC |
---|
HMDB ID | HMDB0244918 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-(2-Butoxyethoxy)ethanol |
---|
Description | 2-(2-butoxyethoxy)ethan-1-ol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 2-(2-butoxyethoxy)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-butoxyethoxy)ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Butoxyethoxy)ethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3 |
---|
Synonyms | Value | Source |
---|
Diethylene glycol monobutyl ether | MeSH | Butyl carbitol | MeSH | Diethylene glycol mono-N-butyl ether | MeSH |
|
---|
Chemical Formula | C8H18O3 |
---|
Average Molecular Weight | 162.229 |
---|
Monoisotopic Molecular Weight | 162.12559444 |
---|
IUPAC Name | 2-(2-butoxyethoxy)ethan-1-ol |
---|
Traditional Name | 2-(2-butoxyethoxy)ethanol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCOCCOCCO |
---|
InChI Identifier | InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3 |
---|
InChI Key | OAYXUHPQHDHDDZ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Ethers |
---|
Direct Parent | Dialkyl ethers |
---|
Alternative Parents | |
---|
Substituents | - Dialkyl ether
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Butoxyethoxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0570-9100000000-1786101a7a553a96d6b6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Butoxyethoxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Butoxyethoxy)ethanol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Butoxyethoxy)ethanol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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-(2-Butoxyethoxy)ethanol 10V, Positive-QTOF | splash10-03di-3900000000-95ecb79d62e00c338b76 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 20V, Positive-QTOF | splash10-0bt9-9400000000-d1a7e601d3470e3a9258 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 40V, Positive-QTOF | splash10-0a4j-9000000000-1e42a25127d481e92d2c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 10V, Negative-QTOF | splash10-03di-3900000000-fe2205e5e4e2cab9b196 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 20V, Negative-QTOF | splash10-08fu-9800000000-f9e5ced06df3f9b844a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 40V, Negative-QTOF | splash10-0btc-9100000000-105d1c2c3c78ac3937fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 10V, Positive-QTOF | splash10-052b-9000000000-63681829b358f7ab65a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 20V, Positive-QTOF | splash10-0a4j-9000000000-5a6136ca13edf40493fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 40V, Positive-QTOF | splash10-052b-9000000000-de201a21bdd0b2cb0209 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 10V, Negative-QTOF | splash10-074i-9100000000-2e30a65a04c2792e70ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 20V, Negative-QTOF | splash10-0bt9-9000000000-737767c1fc8ab128c106 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Butoxyethoxy)ethanol 40V, Negative-QTOF | splash10-0a4i-9000000000-58a0c6cc59a42ab794bb | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|