2-[(3,5-Ditert-butyl-2-hydroxyphenyl)methylamino]propanoic acid
Basic information
- CAS
5634-26-4- Standard SMILES
CC(NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O- InChIKey
UHLICZSSTQEKTI-UHFFFAOYSA-N- Molecular formula
- C18H29NO3
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.21474379
Names & identifiers
- Preferred name
- 2-[(3,5-Ditert-butyl-2-hydroxyphenyl)methylamino]propanoic acid
- IUPAC
- 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]propanoic acid
- English name
- Brassidyl Alcohol
- Molecular formula
- C22H44O
- Molecular weight
- 324.58
Names & synonyms
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]propanoic acidDTXSID90971770N-[(3,5-Di-tert-butyl-2-hydroxyphenyl)methyl]alanine13 BRASSIDYL13(E)-DocosenolBrassidyl Alcohol13 BRASSIDYL ALCOHOL13-Docosen-1-ol, (13E)-
Database identifiers
- CAS
5634-26-4- PubChem CID
- 5239121
- DTXSID
DTXSID90971770
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 50 · 50-51 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 420.4 · 420.4±14.0 °C(Predicted)
- Density
- 0.847 · 0.847±0.06 g/cm3(Predicted)
- pka
- 15.2 · 15.20±0.10(Predicted)
Chemistry & industry
Applications
Uses13(E)-Docosenol is an ester product.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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