BENZYL ALCOHOL, m-HYDROXY-alpha-((METHYLAMINO)METHYL)-, DIACETATE
Basic information
- CAS
63991-22-0- Standard SMILES
CNCC(OC(C)=O)c1cccc(OC(C)=O)c1- InChIKey
SKRGPEBZTXSTCT-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- BENZYL ALCOHOL, m-HYDROXY-alpha-((METHYLAMINO)METHYL)-, DIACETATE
- IUPAC
- [3-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate
- English name
- 3-(Acetyloxy)-α-[(methylamino)methyl]benzyl=acetate
- Molecular formula
- C13H17NO4
- Molecular weight
- 251.28
Names & synonyms
63991-22-03-(Acetyloxy)-alpha-[(methylamino)methyl]benzyl=acetateO-DiacetylphenylephrineBRN 6116678BENZYL ALCOHOL, m-HYDROXY-alpha-((METHYLAMINO)METHYL)-, DIACETATEDTXSID509818103-[1-(Acetyloxy)-2-(methylamino)ethyl]phenyl acetate3-(Acetyloxy)-α-[(methylamino)methyl]benzyl=acetateBenzenemethanol, 3-(acetyloxy)-α-[(methylamino)methyl]-, 1-acetate
Database identifiers
- CAS
63991-22-0- PubChem CID
- 46251
- DTXSID
DTXSID50981810- Nikkaji
- J69.868G
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 142 · 142-145 °C(Solv: acetone (67-64-1))
- Boiling point
- 356.1 · 356.1±32.0 °C(Predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- pka
- 9.26 · 9.26±0.20(Predicted)
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Related reactions
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Compound notes
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