2,2-dimethylpropane-1,3-diyl Dioctanoate
fo-d5c50327dd2b1ebe
Identity
- Type
- Neutral molecule
- CAS
- 31335-74-7
- EC
- 250-575-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
7- 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
Properties
| 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 |
Known URLs
7Where 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 | https://www.wikidata.org/wiki/Q27281339 | enrich_references.pubchem_identifier_url |
Elementary flows
13| 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 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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