2,2-dimethylpropane-1,3-diyl Dioctanoate

2,2-Dimethyl-1,3-propanediyl dioctanoate
Neopentyl glycol dicaprylate
Neopentyl glycol dioctoate
Neopentylglycol dioctanoate
Octanoic acid, 1,1′-(2,2-dimethyl-1,3-propanediyl) ester
Octanoic acid, 2,2-dimethyl-1,3-propanediyl ester
Octanoic acid, 2,2-dimethyltrimethylene ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	WFXHUBZUIFLWCV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3
IUPAC name chemrof:IUPAC_name	2,2-dimethylpropane-1,3-diyl Dioctanoate
Molecular formula chemrof:molecular_formula	C21H40O4
Molecular mass chemrof:molecular_mass	356.547
Monoisotopic mass chemrof:monoisotopic_mass	356.29266
SMILES string chemrof:smiles_string	CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC

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=31335-74-7	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.045.963	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID80865593	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J888K71638	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J278.094A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/160200	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27281339	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
60ef1bdb-349d-4f72-9dc5-49e827651359	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
540048c9-6580-4b42-8dec-100827c2eb97	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
88e6c312-716e-42b6-9f63-0cc855d6a488	Environmental → Air → Indoor	EF 3.1	kg	4
da620e09-1373-4923-b29b-1868e2b7293e	Environmental → Air → Long-term	EF 3.1	kg	0
fac120db-3250-40ba-9db2-9bdc8444c91b	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
5e2a3e16-9f99-4a6e-b075-10af66af7ea7	Environmental → Air → Unknown	EF 3.1	kg	4
d0577e5b-c309-43dc-881b-eee144e3bbbf	Environmental → Ground → Agricultural	EF 3.1	kg	4
cef6ee59-9366-4360-8d1d-ef12c965262d	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
6146e23e-6eb5-423f-aa5d-accb81aa37eb	Environmental → Ground → Unknown	EF 3.1	kg	4
b7ad5976-f384-49b9-bec1-f9fcf9e1d24a	Environmental → Water → Long-term	EF 3.1	kg	0
7e9b89b0-43ad-407e-ada6-e59f63c8e2ac	Environmental → Water → Ocean	EF 3.1	kg	4
7fc78463-47b1-47be-abd4-dee31605446c	Environmental → Water → Surface water	EF 3.1	kg	4
61d4b62e-31a5-4cac-82d6-3d001326638d	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

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2,2-dimethylpropane-1,3-diyl Dioctanoate

Identity

Structure

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