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Bis(2-propylheptyl) phthalate

PubChem CID
92344
Structure
Bis(2-propylheptyl) phthalate_small.png
Molecular Formula
Synonyms
  • Bis(2-propylheptyl) phthalate
  • 53306-54-0
  • bis(2-propylheptyl) benzene-1,2-dicarboxylate
  • bis(2-propylheptyl)phthalate
  • 1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester
Molecular Weight
446.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bis(2-propylheptyl) phthalate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(2-propylheptyl) benzene-1,2-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCC(CCC)CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H46O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

53306-54-0

2.3.2 Deprecated CAS

1013020-51-3

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 HMDB ID

2.3.6 Metabolomics Workbench ID

2.3.7 Nikkaji Number

2.3.8 NSC Number

2.3.9 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • bis(2-propylheptyl)phthalate
  • di(2-propylheptyl)phthalate
  • di-(2-propylheptyl)phthalate
  • Palatinol 10-P

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
9.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
446.33960994 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
446.33960994 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
446
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

Pellets or Large Crystals; Other Solid; Liquid

3.3 Chemical Classes

3.3.1 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

3.3.2 Plasticizers

Plasticizer
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139

3.3.3 Polymers

Plastics -> Plasticisers
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139
Plastics -> PUR; PVC (soft)
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139

5 Chemical Vendors

6 Use and Manufacturing

6.1 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
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139

6.1.1 Use Classification

Plastics -> Plasticisers
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139
Plastics -> Polymer Type -> PUR; PVC (soft)
S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA | DOI:10.5281/zenodo.2658139

6.1.2 Industry Uses

  • Plasticizer
  • Paint additives and coating additives not described by other categories
  • Intermediate
  • Not Known or Reasonably Ascertainable
  • Adhesives and sealant chemicals
  • Adhesion/cohesion promoter
  • Plasticizers

6.1.3 Consumer Uses

  • Plasticizer
  • Not Known or Reasonably Ascertainable
  • Plasticizers

6.1.4 Household Products

Household & Commercial/Institutional Products

Information on 7 consumer products that contain Bis(2-propylheptyl) phthalate in the following categories is provided:

• Home Maintenance

6.2 U.S. Production

Aggregated Product Volume

2019: 10,000,000 - <50,000,000 lb

2018: 10,000,000 - <50,000,000 lb

2017: 10,000,000 - <50,000,000 lb

2016: 10,000,000 - <50,000,000 lb

6.3 General Manufacturing Information

Industry Processing Sectors
  • Adhesive Manufacturing
  • Transportation Equipment Manufacturing
  • Electrical Equipment, Appliance, and Component Manufacturing
  • Machinery Manufacturing
  • Wholesale and Retail Trade
  • Miscellaneous Manufacturing
  • Asphalt Paving, Roofing, and Coating Materials Manufacturing
  • Plastics Material and Resin Manufacturing
  • Not Known or Reasonably Ascertainable
  • Custom Compounding of Purchased Resins
  • Fabricated Metal Product Manufacturing
  • Plastics Product Manufacturing
  • Computer and Electronic Product Manufacturing
EPA TSCA Commercial Activity Status
1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 100% (134 of 134) of all reports. Pictograms displayed are for < 0.1% (0 of 134) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 134 of 134 companies. For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 134 reports by companies from 1 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 134 of 134 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 0 notifications provided by 0 of 134 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.

7.1.2 Hazard Classes and Categories

Not Classified

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: 1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester

Conditions Of Use:

This chemical must not be used in toys, food contact materials or medical contact materials.

Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.

California Safe Cosmetics Program (CSCP) Reportable Ingredient

Hazard Traits - Carcinogenicity; Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity

Authoritative List - CECBP - Priority Chemicals

Report - if used as a fragrance or flavor ingredient

REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Bis(2-propylheptyl) phthalate: Does not have an individual approval but may be used under an appropriate group standard

8 Associated Disorders and Diseases

9 Literature

9.1 Consolidated References

9.2 NLM Curated PubMed Citations

9.3 Springer Nature References

9.4 Thieme References

9.5 Chemical Co-Occurrences in Literature

9.6 Chemical-Gene Co-Occurrences in Literature

9.7 Chemical-Disease Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Interactions and Pathways

11.1 Chemical-Target Interactions

12 Classification

12.1 MeSH Tree

12.2 ChemIDplus

12.3 UN GHS Classification

12.4 EPA CPDat Classification

12.5 NORMAN Suspect List Exchange Classification

12.6 EPA DSSTox Classification

12.7 Consumer Product Information Database Classification

12.8 EPA TSCA and CDR Classification

12.9 EPA Substance Registry Services Tree

12.10 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester
    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
    1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0053306540
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester
    https://www.epa.gov/chemical-data-reporting
  6. EPA Chemicals under the TSCA
    1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  7. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  8. 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
    Bis(2-propylheptyl) phthalate
    https://chem.echa.europa.eu/100.053.137
  9. 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/
  10. California Safe Cosmetics Program (CSCP) Product Database
  11. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
  12. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  13. EPA Chemical and Products Database (CPDat)
  14. 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/
  15. 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
    Bis(2-propylheptyl) phthalate
    http://www.hmdb.ca/metabolites/HMDB0249248
  16. Japan Chemical Substance Dictionary (Nikkaji)
  17. Metabolomics Workbench
  18. Springer Nature
  19. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  20. Wikidata
  21. PubChem
  22. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    bis(2-propylheptyl)phthalate
    https://www.ncbi.nlm.nih.gov/mesh/2004953
  23. GHS Classification (UNECE)
  24. EPA Substance Registry Services
  25. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  26. PATENTSCOPE (WIPO)
CONTENTS