An official website of the United States government

Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium

PubChem CID
5491255
Structure
Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium_small.png
Molecular Formula
Synonyms
  • 94233-27-9
  • EINECS 304-059-6
  • JBDFKBOUQMKDBP-DERJAXIWSA-L
  • Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium
  • Titanium, bis(2-ethyl-1-hexanolato)bis(2,4-pentanedionato-kappaO,kappaO')-
Molecular Weight
504.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-olate;(Z)-4-oxopent-2-en-2-olate;titanium(4+)
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2C8H17O.2C5H8O2.Ti/c2*1-3-5-6-8(4-2)7-9;2*1-4(6)3-5(2)7;/h2*8H,3-7H2,1-2H3;2*3,6H,1-2H3;/q2*-1;;;+4/p-2/b;;2*4-3-;
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JBDFKBOUQMKDBP-DERJAXIWSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCC(C[O-])CC.CCCCC(C[O-])CC.C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ti+4]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H48O6Ti
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

94233-27-9

2.3.2 European Community (EC) Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
504.5 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
504.2930299 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
504.2930299 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
126 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
143
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
2
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
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

3.2 Experimental Properties

3.2.1 Physical Description

Liquid

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Industry Uses

Chelating agent

6.2 U.S. Production

Aggregated Product Volume

2019: 127,017 lb

2018: 121,233 lb

2017: 82,908 lb

2016: 114,598 lb

6.3 General Manufacturing Information

Industry Processing Sectors
Paint and Coating Manufacturing
EPA TSCA Commercial Activity Status
Titanium, bis(2-ethyl-1-hexanolato)bis(2,4-pentanedionato-.kappa.O2,.kappa.O4)-: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (12%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

H336 (68%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 25 reports by companies from 4 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 Irrit. 2 (100%)

Eye Irrit. 2 (100%)

STOT SE 3 (12%)

STOT SE 3 (68%)

7.2 Regulatory Information

REACH Registered Substance

8 Literature

8.1 Consolidated References

9 Classification

9.1 ChemIDplus

9.2 UN GHS Classification

9.3 NORMAN Suspect List Exchange Classification

9.4 EPA TSCA and CDR Classification

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    Titanium, bis(2-ethyl-1-hexanolato)bis(2,4-pentanedionato-kappaO2,kappaO4)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094233279
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. 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
    Titanium, bis(2-ethyl-1-hexanolato)bis(2,4-pentanedionato-.kappa.O2,.kappa.O4)-
    https://www.epa.gov/chemical-data-reporting
  3. EPA Chemicals under the TSCA
    Titanium, bis(2-ethyl-1-hexanolato)bis(2,4-pentanedionato-.kappa.O2,.kappa.O4)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  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
    Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium
    https://chem.echa.europa.eu/100.094.556
    Bis(2-ethylhexan-1-olato)bis(pentane-2,4-dionato-O,O')titanium (EC: 304-059-6)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/123063
  5. PubChem
  6. GHS Classification (UNECE)
  7. 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/
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS