Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:51:19 UTC |
---|
Update Date | 2022-03-07 02:53:26 UTC |
---|
HMDB ID | HMDB0032709 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Ethyl 1-naphthylacetic acid |
---|
Description | Ethyl 1-naphthylacetic acid, also known as ethyl 1-naphthaleneacetate, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Ethyl 1-naphthylacetic acid. |
---|
Structure | CCOC(=O)CC1=CC=CC2=CC=CC=C12 InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3 |
---|
Synonyms | Value | Source |
---|
Ethyl 1-naphthylacetate | Generator | 1-Naphthaleneacetic acid, ethyl ester | HMDB | 1-Naphththaleneacetic acid, ethyl ester | HMDB | 1-Naphthylacetic acid ethyl ester | HMDB | 2-(1-Naphthyl)acetic acid ethyl ester | HMDB | alpha-Naphthaleneacetic acid, ethyl ester | HMDB | Ethyl 1-naphthaleneacetate | HMDB | Ethyl naphthaleneacetate | HMDB | Ethyl 2-(naphthalen-1-yl)acetic acid | HMDB |
|
---|
Chemical Formula | C14H14O2 |
---|
Average Molecular Weight | 214.2598 |
---|
Monoisotopic Molecular Weight | 214.099379692 |
---|
IUPAC Name | ethyl 2-(naphthalen-1-yl)acetate |
---|
Traditional Name | ethyl 2-(naphthalen-1-yl)acetate |
---|
CAS Registry Number | 2122-70-5 |
---|
SMILES | CCOC(=O)CC1=CC=CC2=CC=CC=C12 |
---|
InChI Identifier | InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3 |
---|
InChI Key | XIDPSKQLXKCVQN-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Naphthalenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthalenes |
---|
Alternative Parents | |
---|
Substituents | - Naphthalene
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 88.5 °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 IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - Ethyl 1-naphthylacetic acid EI-B (Non-derivatized) | splash10-0006-1930000000-28e2d7db8a4690dbdc6c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl 1-naphthylacetic acid EI-B (Non-derivatized) | splash10-0006-1930000000-28e2d7db8a4690dbdc6c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-1900000000-388a31cdfd9e1a4c082d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 1-naphthylacetic acid 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 - Ethyl 1-naphthylacetic acid 10V, Positive-QTOF | splash10-014i-1690000000-60010186d7b8a6808238 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Positive-QTOF | splash10-014i-2920000000-65bd3146a7f9d6cf84f1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Positive-QTOF | splash10-00ou-2900000000-eb071fcbb8ef5edfc9cb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Negative-QTOF | splash10-03xr-1890000000-10a2249e398bd99db33a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Negative-QTOF | splash10-02t9-3920000000-29f081bb8110d1e188bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Negative-QTOF | splash10-014l-3900000000-45ad2610e51af0abdbfe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Positive-QTOF | splash10-014l-0890000000-c584d2a820e165c5c967 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Positive-QTOF | splash10-00kf-0910000000-ad79b0534804b19e0352 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Positive-QTOF | splash10-002f-4900000000-7392fea56287c9d3257b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 10V, Negative-QTOF | splash10-03di-0090000000-17511b4f1d85231e4b26 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 20V, Negative-QTOF | splash10-014l-0900000000-3a3331c4827a46796538 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-naphthylacetic acid 40V, Negative-QTOF | splash10-0006-1900000000-336f96f5f7d6e5ec27ea | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB010670 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 56212 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 62428 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|