Neopentyl Glycol Diethylhexanoate
Basic information
- CAS
28510-23-8- Standard SMILES
CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC- InChIKey
GORMSINSWZJIKL-UHFFFAOYSA-N- Molecular formula
- C21H40O4
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.29265976
Names & identifiers
- Preferred name
- Neopentyl Glycol Diethylhexanoate
- IUPAC
- [3-(2-ethylhexanoyloxy)-2,2-dimethylpropyl] 2-ethylhexanoate
- English name
- 2,2-dimethylpropane-1,3-diyl 2-ethylhexanoate
- Molecular formula
- C21H40O4
- Molecular weight
- 356.54
Names & synonyms
28510-23-8neopentyl glycol diethylhexanoateNEOPENTYL GLYCOL DIOCTANOATENeopentyl glycol di(2-ethylhexoate)UNII-U68ZV6W62CNeopentyl glycol di(2-ethylhexanoate)Neopentyl glycol bis(2-ethylhexanoate)U68ZV6W62CSCHERCEMOL NGDOKAK-NDOEINECS 249-060-1Hexanoic acid, 2-ethyl-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester
Show more names
NeopentylGlycolIsononanoateNeopentyl glycol isooctanoateNeopentyl Glycol Diisoctanoate2,2-Dimethyl-1,3-propanediol diisooctanoate2,2-Dimethylpropan-1,3-diyl-2-ethylhexanoat2,2-dimethylpropane-1,3-diyl 2-ethylhexanoate2,2-Dimethyl-1,3-propylene bis(2-ethylhexanoate)Neopentyl Glycol Diethylhexanoate (technical grade)
COSMOL 525Hexanoic acid, 2-ethyl-, 2,2-dimethyl-1,3-propanediyl esterDTXSID20865431EC 249-060-1neopentylglycol di-2-ethylhexanoateOctanoic acid, 2,2-dimethyl-1,3-propanediol diester1,3-PROPANEDIOL, 2,2-DIMETHYL-, BIS(2-ETHYLHEXANOATE)HEXANOIC ACID, 2-ETHYL-, 2,2-DIMETHYLTRIMETHYLENE ESTER
Database identifiers
- CAS
28510-23-8- PubChem CID
- 34260
- DTXSID
DTXSID20865431- UNII
- U68ZV6W62C
- EC Number
- 249-060-1
- Nikkaji
- J250.728E
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 16
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 342
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Neopentyl Glycol Diethylhexanoate) -> CIR (Cosmetic Ingredient Review)
Emollient; Skin conditioning
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 300 ℃[at · 300℃[at 101 325 Pa]
- Density
- 0.94 · 0.94[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- Viscosity
- 12.8 mm2/s · 12.8mm2/s
- Water Solubility
- 1 μg/L · 1μg/L at 20℃
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING
- Cosmetic Ingredient Review (CIR)
- 2 · 2,2-dimethylpropane-1,3-diyl 2-ethylhexanoate (28510-23-8)
- LogP
- 6 · 6
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 68 ZV6W62C · U68ZV6W62C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 53.8% (21 of 39) of all reports.
Warning
H317 (46.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2-ethyl-, 1,1â²-(2,2-dimethyl-1,3-propanediyl) ester
Hexanoic acid, 2-ethyl-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 2-ethyl-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 20-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5961
Hexanoic acid, 2-ethyl-, 2,2-dimethyl-1,3-propanediyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1A (46.2%)
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Neopentyl Glycol Diethylhexanoate
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesLubricating agent
Industry UsesLubricating agent
Household ProductsInformation on 8 consumer products that contain Neopentyl glycol dioctanoate in the following categories is provided:
Use ClassificationCosmetics -> Emollient; Skin conditioning
General Manufacturing Information
Petroleum Lubricating Oil and Grease Manufacturing
Hexanoic acid, 2-ethyl-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…