1,5-Pentanediol, 2,4-diethyl-
PubChem CID
11344163
Structure
Chemical Safety
Molecular Formula
Synonyms
- 2,4-Diethyl-1,5-pentanediol
- 57987-55-0
- 2,4-diethylpentane-1,5-diol
- 1,5-Pentanediol, 2,4-diethyl-
- DTXSID40886249
Molecular Weight
160.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-01-18
Chemical Structure Depiction
2,4-diethylpentane-1,5-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/h8-11H,3-7H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OJRJDENLRJHEJO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC(CC(CC)CO)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H20O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
160.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
160.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
160.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
73.6
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
1,5-Pentanediol, 2,4-diethyl-: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Pictogram(s)
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Eye Dam. 1 (100%)
Eye damage - category 1
REACH Registered Substance
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9366
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OJRJDENLRJHEJO-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/2,4-Diethyl-1,5-pentanediolhttps://commonchemistry.cas.org/detail?cas_rn=57987-55-0
- ChemIDplus1,5-Pentanediol, 2,4-diethyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0057987550ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA1,5-Pentanediol, 2,4-diethyl-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox1,5-Pentanediol, 2,4-diethyl-https://comptox.epa.gov/dashboard/DTXSID40886249CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse 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-notice2,4-diethyl-1,5-pentanediolhttps://chem.echa.europa.eu/100.102.7662,4-diethyl-1,5-pentanediol (EC: 429-310-8)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/19857
- Hazardous Chemical Information System (HCIS), Safe Work Australia2,4-diethyl-1,5-pentanediolhttp://hcis.safeworkaustralia.gov.au/HazardousChemical/Details?chemicalID=1346
- Regulation (EC) No 1272/2008 of the European Parliament and of the CouncilLICENSEThe copyright for the editorial content of this source, the summaries of EU legislation and the consolidated texts, which is owned by the EU, is licensed under the Creative Commons Attribution 4.0 International licence.https://eur-lex.europa.eu/content/legal-notice/legal-notice.html2,4-diethyl-1,5-pentanediolhttps://eur-lex.europa.eu/eli/reg/2008/1272/oj
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata2,4-Diethyl-1,5-pentanediolhttps://www.wikidata.org/wiki/Q72462081
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389079721https://pubchem.ncbi.nlm.nih.gov/substance/389079721
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