2,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate
Basic information
- CAS
8045-34-9- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO- InChIKey
WSEFPKKOUNRCAJ-UHFFFAOYSA-N- Molecular formula
- C23H48O6
- Average molar mass
- 420.6 g/mol
- Monoisotopic mass
- 420.34508925
Names & identifiers
- Preferred name
- 2,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate
- IUPAC
- 2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
- English name
- Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
- Molecular formula
- C23H48O6
- Molecular weight
- 420.63
Names & synonyms
Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediolRefChem:4408452,2-Bis(hydroxymethyl)-1,3-propanediol octadecanoate232-457-98045-34-9Stearic acid, ester with pentaerythritolEINECS 232-457-9SCHEMBL77297DTXSID00873433Octadecanoic acid 2,2-bis(hydroxymethyl)propane-1,3-diol (1:1)Octadecanoic acid--2,2-bis(hydroxymethyl)propane-1,3-diol (1/1)2,2-bis(hydroxymethyl)propane-1,3-diol,octadecanoic acid
Database identifiers
- CAS
8045-34-9- PubChem CID
- 82275
- DTXSID
DTXSID00873433- EC Number
- 232-457-9
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 20
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 253
Experimental & physicochemical properties
CosmeticsEmollient
Physicochemical properties
- Melting point
- 62 °C · 62 °C
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENT
- Indirect Additives used in Food Contact Substances
- PENTAERYTHRITOL STEARATE
- FDA 21 CFR
- 178.201 · 178.2010
- EPA Substance Registry System
- Pentaerythritol stearate (8045-34-9)
- TSCA
- TSCA listed
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 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol: 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.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Emollient
General Manufacturing InformationOctadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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