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Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1)

PubChem CID
89395
Structure
Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1)_small.png
Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1)_3D_Structure.png
Molecular Formula
Synonyms
  • Rhodium(III) 2-ethylhexanoate
  • 20845-92-5
  • Rhodium 2-ethylhexanoate
  • Rhodium tris(2-ethylhexanoate)
  • 2-ethylhexanoate;rhodium(3+)
Molecular Weight
532.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexanoate;rhodium(3+)
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/3C8H16O2.Rh/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BMTDZORNBFQUEA-UHFFFAOYSA-K
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Rh+3]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C24H45O6Rh
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

20845-92-5

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
532.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
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
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
532.22711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
532.22711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
120Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
93.9
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
3
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1): ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements

H314 (42.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H315 (22.8%): Causes skin irritation [Warning Skin corrosion/irritation]

H318 (42.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H319 (24.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (22.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

H360D (56.1%): May damage the unborn child [Danger Reproductive toxicity]

H361 (17.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

H413 (21.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P203, P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, 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 57 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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

Skin Corr. 1B (42.1%)

Skin Irrit. 2 (22.8%)

Eye Dam. 1 (42.1%)

Eye Irrit. 2 (24.6%)

STOT SE 3 (22.8%)

Repr. 1B (56.1%)

Repr. 2 (17.5%)

Aquatic Chronic 4 (21.1%)

7.2 Regulatory Information

REACH Registered Substance

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

9 Classification

9.1 ChemIDplus

9.2 UN GHS Classification

9.3 EPA DSSTox Classification

9.4 EPA TSCA and CDR Classification

9.5 EPA Substance Registry Services Tree

9.6 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    Hexanoic acid, 2-ethyl-, rhodium(3+) salt (3:1)
    https://comptox.epa.gov/dashboard/DTXSID80890789
    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
    Rhodium tris(2-ethylhexanoate)
    https://chem.echa.europa.eu/100.040.057
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Wikidata
    Rhodium tris(2-ethylhexanoate)
    https://www.wikidata.org/wiki/Q72506669
  7. PubChem
  8. GHS Classification (UNECE)
  9. EPA Substance Registry Services
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS