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2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate

PubChem CID
21049669
Structure
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate_small.png
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate_3D_Structure.png
Molecular Formula
Synonyms
  • 418754-07-1
  • 2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
  • DTXSID00610340
  • ZBJLNUHXTGBBHN-UHFFFAOYSA-N
  • NS00022167
Molecular Weight
288.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZBJLNUHXTGBBHN-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCC(CC)COC(=O)CSC1CCCCO1
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C15H28O3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

418754-07-1

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 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
288.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
288.17591592 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
288.17591592 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
60.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
246
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

1 of 2
View All
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes

P273, P391, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 58 reports by companies from 1 notifications to the ECHA C&L Inventory.

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.

6.1.2 Hazard Classes and Categories

Aquatic Chronic 1 (100%)

Aquatic Acute 1 (100%)

Aquatic Chronic 1 (100%)

6.2 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: Acetic acid, 2-[(tetrahydro-2H-pyran-2-yl)thio]-, 2-ethylhexyl ester

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.

REACH Registered Substance

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Classification

8.1 UN GHS Classification

8.2 NORMAN Suspect List Exchange Classification

8.3 EPA DSSTox Classification

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Acetic acid, 2-[(tetrahydro-2H-pyran-2-yl)thio]-, 2-ethylhexyl 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/
    2-Ethylhexyl 2-[(tetrahydro-2H-pyran-2-yl)thio]acetate
    https://commonchemistry.cas.org/detail?cas_rn=418754-07-1
  3. EPA DSSTox
    2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
    https://comptox.epa.gov/dashboard/DTXSID00610340
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
    Acetic acid, ((tetrahydro-2H-pyran-2-yl)thio)-,2-ethylhexyl ester
    https://echa.europa.eu/substance-information/-/substanceinfo/100.208.365
    2-ethylhexyl [(oxan-2-yl)sulfanyl]acetate
    https://chem.echa.europa.eu/100.103.636
    Acetic acid, ((tetrahydro-2H-pyran-2-yl)thio)-,2-ethylhexyl ester (EC: 682-840-3)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213369
  5. Wikidata
    2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
    https://www.wikidata.org/wiki/Q82509849
  6. PubChem
  7. GHS Classification (UNECE)
  8. 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/
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS