2,2,4-Trimethyl-1,3-pentanediol

1,3-Pentanediol, 2,2,4-trimethyl-
2,2,4-Trimethylpentan-1,3-diol
2,2,4-trimethylpentane-1,3-diol
TMPD (alcohol)

Property	Value
Elemental charge chemrof:elemental_charge	0
InChI2D key string chemrof:inchi2d_key_string	JCTXKRPTIMZBJT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
IUPAC name chemrof:IUPAC_name	2,2,4-Trimethyl-1,3-pentanediol
Molecular formula chemrof:molecular_formula	C8H18O2
Molecular mass chemrof:molecular_mass	146.23
Monoisotopic mass chemrof:monoisotopic_mass	146.13068
SMILES string chemrof:smiles_string	CC(C)C(O)C(C)(C)CO

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=144-19-4	enrich_references.chebi_xrefs
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229396	enrich_references.chebi_id_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.005.109	enrich_references.pubchem_identifier_url
ChemSpider	https://www.chemspider.com/Chemical-Structure.8602.html	enrich_references.chebi_xrefs
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID8027113	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6368	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184961	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WT1X081P0L	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J12.976C	enrich_references.pubchem_identifier_url
KEGG	https://www.genome.jp/entry/D71064	enrich_references.chebi_xrefs
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/8946	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/1607329	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q24817446	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
d8cc8153-0336-43f0-b3b2-1015ff503232	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
9be5cfc9-fc33-4e77-8370-b90f7596d724	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
c2bbef8e-ea52-47e4-8fb5-bce7e9919c14	Environmental → Air → Indoor	EF 3.1	kg	2
11666401-35a7-4dd3-a661-041e19c39e7e	Environmental → Air → Long-term	EF 3.1	kg	0
b4feceb5-0913-4ee3-915b-8bddd8cdc6b8	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
39dd0302-a31a-4778-a1e1-3ff1c9adf5e8	Environmental → Air → Unknown	EF 3.1	kg	2
50ffa249-fd53-4394-a3ba-8b78f26745ab	Environmental → Ground → Agricultural	EF 3.1	kg	2
0efa8487-541d-48d7-9f74-2431b6820e42	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
ee4c1354-6f07-4157-8a13-ee99866ed721	Environmental → Ground → Unknown	EF 3.1	kg	2
8d1788cc-6034-419e-a95c-43f77e067715	Environmental → Water → Long-term	EF 3.1	kg	0
7e98d0b1-4e58-4bbd-a6ba-5a01b46aedec	Environmental → Water → Ocean	EF 3.1	kg	2
dff7ba77-2898-4b03-90c1-05b74e4f9063	Environmental → Water → Surface water	EF 3.1	kg	2
5ac25b1e-0db2-4a18-8bec-3bcf74fe0b97	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

2,2,4-Trimethyl-1,3-pentanediol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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