Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester
Basic information
- CAS
68385-70-6- Standard SMILES
CCC(C)C(O)(C(=O)OCC1CCN2CCCC12)C(C)O- InChIKey
VBLBKKUAYMFOAG-UHFFFAOYSA-N- Molecular formula
- C16H29NO4
- Average molar mass
- 299.41 g/mol
- Monoisotopic mass
- 299.20965841
Overview
Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester has been reported in Anchusa officinalis and Heliotropium curassavicum with data available.
Names & identifiers
- Preferred name
- Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester
- IUPAC
- 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
- English name
- Curassavine
- Molecular formula
- C16H29NO4
- Molecular weight
- 299.41
Names & synonyms
68385-70-6Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoateRefChem:1094517Curassavineorb1992223DTXSID30987936AKOS040734532(Hexahydro-1H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate82398-74-1NS00094174T124410
Show more names
Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester (9CI)
Database identifiers
- CAS
68385-70-6、82398-74-1- PubChem CID
- 155104
- DTXSID
DTXSID30987936- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Boiling point
- 426.358 · 426.358±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.142 · 1.142±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.749 · 12.749±0.29(predicted)
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Related reactions
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Compound notes
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