Vanillyl butyl ether
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Vanillyl butyl ether
- DrugBank Accession Number
- DB11299
- Background
Vanillyl butyl ether is an ether of monohydroxybenzoic acid. It is added to food products as a flavoring agent. It is also present in cosmetics and personal care products as a fragrance ingredient, oral care agent, hair conditioning agent, and warming or cooling agent.
- Type
- Small Molecule
- Groups
- Approved
- Structure
- Weight
- Average: 210.2695
Monoisotopic: 210.125594442 - Chemical Formula
- C12H18O3
- Synonyms
- 4-(Butoxymethyl)-2-methoxyphenol
- Butyl vanillyl ether
- External IDs
- FEMA NO. 3796
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- No interactions found.
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Over the Counter Products
Name Dosage Strength Route Labeller Marketing Start Marketing End Region Image 88 Tong Tong varcia Sports Body Massage Cream 1.53 g/153g Topical Natuzen Co.,Ltd. 2016-08-01 2018-12-01 US Cell Acher Sports Body Massage Cream 1.53 g/153g Topical Natuzen Co.,Ltd. 2016-08-01 2018-12-01 US - Mixture Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Fatazen Sweat Enhance Hot Vanillyl butyl ether (0.8 g/100g) + Capsaicin (0.008 g/100g) + Laurocapram (0.8 g/100g) Cream Topical Guangzhou Guocui Biological Technology Co., Ltd 2023-12-20 Not applicable US Nano Ppc Vanillyl butyl ether (2.50 mg/250mL) + Caffeine (1.25 mg/250mL) Cream Topical YBK Investment, INC 2013-11-15 Not applicable US Seeone Body Relax Vanillyl butyl ether (0.48 g/120mL) + Peppermint oil (0.09 g/120mL) Cream Topical Rainbow Beauty Cosmetic 2016-12-01 Not applicable US - Unapproved/Other Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image 88 Tong Tong varcia Sports Body Massage Vanillyl butyl ether (1.53 g/153g) Cream Topical Natuzen Co.,Ltd. 2016-08-01 2018-12-01 US Cell Acher Sports Body Massage Vanillyl butyl ether (1.53 g/153g) Cream Topical Natuzen Co.,Ltd. 2016-08-01 2018-12-01 US Fatazen Sweat Enhance Hot Vanillyl butyl ether (0.8 g/100g) + Capsaicin (0.008 g/100g) + Laurocapram (0.8 g/100g) Cream Topical Guangzhou Guocui Biological Technology Co., Ltd 2023-12-20 Not applicable US Seeone Body Relax Vanillyl butyl ether (0.48 g/120mL) + Peppermint oil (0.09 g/120mL) Cream Topical Rainbow Beauty Cosmetic 2016-12-01 Not applicable US
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Methoxyphenols
- Direct Parent
- Methoxyphenols
- Alternative Parents
- Benzylethers / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzylether / Dialkyl ether / Ether / Hydrocarbon derivative / Methoxybenzene / Methoxyphenol
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S2ULN37C9R
- CAS number
- 82654-98-6
- InChI Key
- VLDFMKOUUQYFGF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
- IUPAC Name
- 4-(butoxymethyl)-2-methoxyphenol
- SMILES
- CCCCOCC1=CC(OC)=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0037642
- PubChem Compound
- 5084146
- PubChem Substance
- 347827963
- ChemSpider
- 4260417
- 1313189
- ZINC
- ZINC000002561203
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Cream Topical 1.53 g/153g Cream Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.425 mg/mL ALOGPS logP 2.78 ALOGPS logP 2.71 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.91 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.69 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 59.94 m3·mol-1 Chemaxon Polarizability 24.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-5900000000-202cf05e8dfcae8e460a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-930f30afea84f2dccdcd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-0890000000-dfa216961b54ddad57e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-7900000000-dd6ed285482aed69a4de Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-bf5c67dd3f0963781d8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-6900000000-5dd7a641affe7d9919ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-9b7e0f0b5c0089ff0e54 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.7115138 predictedDarkChem Lite v0.1.0 [M-H]- 155.0544138 predictedDarkChem Lite v0.1.0 [M-H]- 149.17079 predictedDeepCCS 1.0 (2019) [M+H]+ 158.4366138 predictedDarkChem Lite v0.1.0 [M+H]+ 156.6572138 predictedDarkChem Lite v0.1.0 [M+H]+ 152.99812 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.7186138 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.1643138 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.29103 predictedDeepCCS 1.0 (2019)
Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53