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Vanillin propylene glycol acetal

PubChem CID
109455
Structure
Vanillin propylene glycol acetal_small.png
Vanillin propylene glycol acetal_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
  • 68527-74-2
  • Vanillin propylene glycol acetal
  • Vanillin propyleneglycol acetal
  • Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
Molecular Weight
210.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07
Description
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is a member of phenols and a member of methoxybenzenes.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Vanillin propylene glycol acetal.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RFGCVZIIIHRESZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1COC(O1)C2=CC(=C(C=C2)O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C11H14O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68527-74-2

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 DSSTox Substance ID

2.3.6 FEMA Number

2.3.7 HMDB ID

2.3.8 JECFA Number

1882

2.3.9 Metabolomics Workbench ID

2.3.10 Nikkaji Number

2.3.11 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
210.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
210.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
210.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
47.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
209
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Colourless, viscous liquid; Sweet, vanilla aroma

3.2.2 Boiling Point

154.00 °C. @ 1.00 mm Hg
The Good Scents Company Information System

3.2.3 Solubility

Insoluble in water and fat; soluble in triacetin
Soluble (in ethanol)

3.2.4 Density

1.196-1.206

3.2.5 Refractive Index

1.533-1.543

3.2.6 Kovats Retention Index

Semi-standard non-polar
1685.6

3.3 Chemical Classes

3.3.1 Food Additives

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

3.3.2 Fragrances

Fragrance Ingredient (Vanillin propylene glycol acetal) -> IFRA transparency List

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
412451
Library
Main library
Total Peaks
94
m/z Top Peak
151
m/z 2nd Highest
87
m/z 3rd Highest
209
Thumbnail
Thumbnail
2 of 3
View All
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Food Additives and Ingredients

7.1 Food Additive Classes

Flavoring Agents
JECFA Functional Classes
FLAVOURING_AGENT;

7.2 FEMA Flavor Profile

Floral

7.3 FDA Substances Added to Food

Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
3905
GRAS Number
18
JECFA Flavor Number
1882

7.4 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

Chemical Name
VANILLIN PROPYLENE GLYCOL ACETAL
Evaluation Year
2008
ADI
No safety concern at current levels of intake when used as a flavouring agent

8 Pharmacology and Biochemistry

8.1 Human Metabolite Information

8.1.1 Cellular Locations

  • Cytoplasm
  • Extracellular

9 Use and Manufacturing

9.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

9.1.1 Use Classification

Food additives -> Flavoring Agents
Fragrance Ingredients
FLAVOURING_AGENT; -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index

9.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-: ACTIVE

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports. Pictograms displayed are for 1.1% (1 of 92) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 91 of 92 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 91 of 92 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 92 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

10.1.2 Hazard Classes and Categories

Not Classified

10.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
New Zealand EPA Inventory of Chemical Status
Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard

11 Literature

11.1 Consolidated References

11.2 Springer Nature References

11.3 Chemical Co-Occurrences in Literature

11.4 Chemical-Gene Co-Occurrences in Literature

11.5 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Classification

13.1 ChEBI Ontology

13.2 ChemIDplus

13.3 UN GHS Classification

13.4 EPA CPDat Classification

13.5 NORMAN Suspect List Exchange Classification

13.6 EPA DSSTox Classification

13.7 EPA TSCA and CDR Classification

13.8 EPA Substance Registry Services Tree

13.9 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
    https://comptox.epa.gov/dashboard/DTXSID10867661
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol (EC: 271-279-6)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/70538
  7. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  8. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
    http://www.hmdb.ca/metabolites/HMDB0036199
  9. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  10. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  11. ChEBI
    2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:174054
  12. EPA Chemical and Products Database (CPDat)
    Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
    https://comptox.epa.gov/dashboard/DTXSID10867661#exposure
  13. EU Food Improvement Agents
  14. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
    Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
    https://www.who.int/about/policies/publishing/copyright
  15. FDA Substances Added to Food
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  16. Flavor and Extract Manufacturers Association (FEMA)
  17. Japan Chemical Substance Dictionary (Nikkaji)
  18. Metabolomics Workbench
  19. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Vanillin propylene glycol acetal
    http://www.nist.gov/srd/nist1a.cfm
  20. SpectraBase
    Vanillin propylene glycolate acetal
    https://spectrabase.com/spectrum/GYyMWPLwGI4
    Vanillin propylene glycolate acetal
    https://spectrabase.com/spectrum/JEahT776sfQ
  21. Springer Nature
  22. Wikidata
    vanillin propylene glycol acetal
    https://www.wikidata.org/wiki/Q27281265
  23. PubChem
  24. GHS Classification (UNECE)
  25. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  26. EPA Substance Registry Services
  27. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  28. PATENTSCOPE (WIPO)
CONTENTS