Basic information
- CAS
4572-95-6- Standard SMILES
CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1- InChIKey
HTKGRPSAFVPIOU-UHFFFAOYSA-N- Molecular formula
- C39H75N3O7
- Average molar mass
- 698 g/mol
- Monoisotopic mass
- 697.56050174
Names & identifiers
- Preferred name
- Hexanoic acid, 2-ethyl-, compd. with 2,4,6-tris((dimethylamino)methyl)phenol (3:1)
- IUPAC
- tris(2-ethylhexanoic acid);2,4,6-tris[(dimethylamino)methyl]phenol
Names & synonyms
4572-95-6DTXSID008840892,4,6-Tri(dimethylaminomethyl)phenol 2-ethylhexanoic acid salt (1:3)EINECS 224-956-52,4,6-Tri(dimethylaminoethyl)phenol, 2-ethylhexanoic acid salt (1:3)2,4,6-Tris((dimethylamino)methyl)phenol, 2-ethylhexanoic acid saltRefChem:146187DTXCID701023559SCHEMBL63027502-Ethylhexanoic acid, compound with 2,4,6-tris((dimethylamino)methyl)phenol (3:1)NS001287042-Ethylhexanoic acid--2,4,6-tris[(dimethylamino)methyl]phenol (3/1)
Database identifiers
- CAS
4572-95-6- PubChem CID
- 107302
- DTXSID
DTXSID00884089- EC Number
- 224-956-5
Properties
Computed structural properties
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 21
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 335
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 2-ethyl-, compd. with 2,4,6-tris[(dimethylamino)methyl]phenol (3:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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