Vanillyl butyl ether

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

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Vanillyl butyl ether (DB11299)

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Weight

Average: 210.2695
Monoisotopic: 210.125594442

Chemical Formula

C₁₂H₁₈O₃

Synonyms

• 4-(Butoxymethyl)-2-methoxyphenol
• Butyl vanillyl ether

External IDs

• FEMA NO. 3796

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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

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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

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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
Cell Acher Sports Body Massage	Cream	1.53 g/153g	Topical	Natuzen Co.,Ltd.	2016-08-01	2018-12-01

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
Nano Ppc	Vanillyl butyl ether (2.50 mg/250mL) + Caffeine (1.25 mg/250mL)	Cream	Topical	YBK Investment, INC	2013-11-15	Not applicable
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

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
Cell Acher Sports Body Massage	Vanillyl butyl ether (1.53 g/153g)	Cream	Topical	Natuzen Co.,Ltd.	2016-08-01	2018-12-01
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
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

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

RxNav

1313189

ZINC

ZINC000002561203

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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	predicted	DarkChem Lite v0.1.0
[M-H]-	155.0544138	predicted	DarkChem Lite v0.1.0
[M-H]-	149.17079	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.4366138	predicted	DarkChem Lite v0.1.0
[M+H]+	156.6572138	predicted	DarkChem Lite v0.1.0
[M+H]+	152.99812	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.7186138	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.1643138	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.29103	predicted	DeepCCS 1.0 (2019)

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Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53