| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 22:53:26 UTC |
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| Update Date | 2023-02-21 17:25:55 UTC |
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| HMDB ID | HMDB0037641 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4-(Ethoxymethyl)-2-methoxyphenol |
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| Description | 4-(Ethoxymethyl)-2-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-(Ethoxymethyl)-2-methoxyphenol is a sweet, alcoholic, and chocolate tasting compound. Based on a literature review very few articles have been published on 4-(Ethoxymethyl)-2-methoxyphenol. |
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| Structure | InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 |
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| Synonyms | | Value | Source |
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| 4-(Ethoxymethyl)-2-methoxy-phenol | HMDB | | 4-(Ethoxymethyl)-2-methoxyphenol, 9ci | HMDB | | alpha-Ethoxy-2-methoxy-P-cresol | HMDB | | Ethyl 4-hydroxy-3-methoxybenzyl ether | HMDB | | Ethyl vanillyl ether | HMDB | | Vanillyl ethyl ether | HMDB |
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| Chemical Formula | C10H14O3 |
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| Average Molecular Weight | 182.2164 |
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| Monoisotopic Molecular Weight | 182.094294314 |
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| IUPAC Name | 4-(ethoxymethyl)-2-methoxyphenol |
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| Traditional Name | 4-(ethoxymethyl)-2-methoxyphenol |
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| CAS Registry Number | 13184-86-6 |
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| SMILES | CCOCC1=CC(OC)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 |
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| InChI Key | KOCVACNWDMSLBM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Methoxyphenols |
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| Direct Parent | Methoxyphenols |
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| Alternative Parents | |
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| Substituents | - Methoxyphenol
- Benzylether
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Physiological effect | |
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| Disposition | |
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| Process | Not Available |
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| Role | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Molecular Properties | |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022. | 4.12 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 12.4067 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 2.0 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 24.5 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1774.7 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 358.9 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 153.0 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 194.8 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 113.9 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 555.8 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 493.8 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 107.8 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1120.5 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 379.5 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1162.9 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 352.3 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 371.8 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 404.6 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 344.2 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 60.1 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-3900000000-4784f55720ede63b3411 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-3290000000-bf1843453e43d9b51f86 | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Positive-QTOF | splash10-001i-0900000000-b4055e3977c2cb185f0d | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Positive-QTOF | splash10-0019-0900000000-c680087523765fb0bad6 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Positive-QTOF | splash10-052r-3900000000-7dd56fce7bb4976727ef | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Negative-QTOF | splash10-001i-1900000000-01a66449975e1ac056e5 | 2016-08-04 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Negative-QTOF | splash10-001i-1900000000-3ceb30919906e825fe32 | 2016-08-04 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Negative-QTOF | splash10-052b-8900000000-11aa7526b6f9c9a8b5fa | 2016-08-04 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Negative-QTOF | splash10-001m-9800000000-f946c25575b2e3cfbb1b | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Negative-QTOF | splash10-0076-6900000000-2e193bffc987587a1945 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Negative-QTOF | splash10-0006-9100000000-a2888f25c929ab69295a | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Positive-QTOF | splash10-000i-0900000000-ded6073dbfcf23e1b55b | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Positive-QTOF | splash10-052r-1900000000-41c872176f4d73a74058 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Positive-QTOF | splash10-052r-4900000000-8f497f6efc840a7b8d98 | 2021-09-24 | Wishart Lab | View Spectrum |
IR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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