3-Carbethoxy-2-piperidone
Basic information
- CAS
3731-16-6- Standard SMILES
CCOC(=O)C1CCCNC1=O- InChIKey
DUMNOWYWTAYLJN-UHFFFAOYSA-N- Molecular formula
- C8H13NO3
- Average molar mass
- 171.19 g/mol
- Monoisotopic mass
- 171.08954328
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Carbethoxy-2-piperidone
- IUPAC
- ethyl 2-oxopiperidine-3-carboxylate
- English name
- 3-Carbethoxy-2-piperidone
- Molecular formula
- C8H13NO3
- Molecular weight
- 171.19
Names & synonyms
3-Carbethoxy-2-piperidone3731-16-6Ethyl 2-oxo-3-piperidinecarboxylateNSC-385456HV9GM5YKGDTXSID601312309RefChem:499561DTXCID601742108223-086-3Ethyl 2-oxopiperidine-3-carboxylate3-Ethoxycarbonyl-2-piperidone3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester
Show more names
3-Ethyl-2-piperidinone2-ketonipecot ethyl ester2-oxo-3-piperidinecarboxylate3-CARBOXYLIC ACID-2-PIPERIDINONE2-ketonipecotic acid ethyl ester
3-Carboxylicacid-2-piperidinone ethyl esterMFCD00006038Ethyl 2-piperidone-3-carboxylate3-Carbethoxy piperidone-2Ethyl 2-oxonipecotate2-Oxo-3-piperidinecarboxylic Acid Ethyl Ester2-Oxo-piperidine-3-carboxylic acid ethyl esterHMS1443B02
Database identifiers
- CAS
3731-16-6- PubChem CID
- 97773
- DTXSID
DTXSID601312309- UNII
- 6HV9GM5YKG
- EC Number
- 223-086-3
- Nikkaji
- J205.639I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 191
Experimental & physicochemical properties
Solubility>25.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 80 · 80-82 °C (lit.)
- Boiling point
- 205 · 205-215 °C(Press: 12 Torr)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 15.42 · 15.42±0.20(Predicted)
- color
- White to Almost white
- BRN
- 6212 · 6212
- InChI
- InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
- InChIKey
- DUMNOWYWTAYLJN-UHFFFAOYSA-N
- SMILES
- N1CCCC(C(OCC)=O)C1=O
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29337900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
22 records
Compound notes
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