4-Morpholin-4-ium-4-ylbutanoate
Basic information
- CAS
5807-09-0- Standard SMILES
O=C([O-])CCC[NH+]1CCOCC1- InChIKey
PNHMBKXVXNJADT-UHFFFAOYSA-N- Molecular formula
- C8H15NO3
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.10519334
Overview
See also: 4-Morpholinebutanoic acid (preferred).
Names & identifiers
- Preferred name
- 4-Morpholin-4-ium-4-ylbutanoate
- IUPAC
- 4-morpholin-4-ium-4-ylbutanoate
- English name
- 4-morpholin-4-ylbutanoic acid
- Molecular formula
- C8H15NO3
- Molecular weight
- 173.21
Names & synonyms
DF-5334-morpholinobutyric acid4-Morpholinebutyric acid4-MORPHOLINOBUTANOIC ACID4-morpholinebutanoic acid4-morpholin-4-ylbutanoicaci4-Morpholinobutanoicacid.Hcl4-morpholin-4-ylbutanoic acid4-Morpholinobutanoic acid hydrochloride4-morpholin-4-ylbutanoic acid(SALTDATA: HCl)
Database identifiers
- CAS
5807-09-0- PubChem CID
- 40511642
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 323.7 · 323.7±27.0 °C(Predicted)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.41 · 4.41±0.10(Predicted)
- form
- Solid
- color
- Light Yellow to Yellow
- InChI
- 1S/C8H15NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-7H2,(H,10,11)
- InChIKey
- PNHMBKXVXNJADT-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCN1CCOCC1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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