Basic information
- CAS
58561-47-0- Standard SMILES
CCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO- InChIKey
OBTIXPYWUOHRHI-UHFFFAOYSA-N- Molecular formula
- C23H46O5
- Average molar mass
- 402.6 g/mol
- Monoisotopic mass
- 402.33452456
Names & identifiers
- Preferred name
- 9-Octadecenoic acid, 12-hydroxy-, (R-(Z))-, ester with 1,2,3-propanetriol
- IUPAC
- 2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate
Names & synonyms
EINECS 261-327-49-Octadecenoic acid, 12-hydroxy-, (R-(Z))-, ester with 1,2,3-propanetriol9-Octadecenoic acid, 12-hydroxy-, [R-(Z)]-, ester with 1,2,3-propanetriolRefChem:549757261-327-458561-47-02,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoateDTXSID80974114OBTIXPYWUOHRHI-UHFFFAOYSA-NNS00123970
Database identifiers
- CAS
58561-47-0- PubChem CID
- 3085145
- DTXSID
DTXSID80974114- EC Number
- 261-327-4
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 21
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 348
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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