Basic information
- CAS
3612-20-2- Standard SMILES
O=C1CCN(Cc2ccccc2)CC1- InChIKey
SJZKULRDWHPHGG-UHFFFAOYSA-N- Molecular formula
- C12H15NO
- Average molar mass
- 189.25 g/mol
- Monoisotopic mass
- 189.1153641
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-Benzyl-4-piperidone
- IUPAC
- 1-benzylpiperidin-4-one
- English name
- 1-Benzyl-4-piperidone
- Molecular formula
- C12H15NO
- Molecular weight
- 189.25
Names & synonyms
N-Benzyl-4-piperidone3612-20-21-Benzyl-4-piperidone4-Piperidinone, 1-(phenylmethyl)-NSC-77933399249PH5BDTXSID30189695RefChem:829180DTXCID90112186222-782-41-benzylpiperidin-4-one1-Benzyl-4-oxopiperidine
Show more names
-4-piperidoneBenzyl piperidoneNSC 77933N-BENZYLPIPERIDONEBENZYLPIPERIDONE-4
1-Benzyl-4-piperidinoneN-Benzyl-4-piperidinone1-Benzylpiperidone4-Piperidone, 1-benzyl-MFCD00006192N-Benzylpiperidin-4-one1-benzyl-piperidin-4-oneN-Benzylpiperidinone
Database identifiers
- CAS
3612-20-2- PubChem CID
- 19220
- DTXSID
DTXSID30189695- ChEMBL
CHEMBL491630- UNII
- 399249PH5B
- EC Number
- 222-782-4
- Nikkaji
- J58.016C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials PropertiesChemical shift
Physical DescriptionYellow liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 134 °C7 · 134 °C7 mm Hg(lit.)
- Density
- 1.021 g/mL · 1.021 g/mL at 25 °C(lit.)
- vapor pressure
- 0.079 · 0.079-0.15Pa at 20-25℃
- refractive index
- 20 · n20/D 1.541(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 12 g/l · 12g/l
- form
- Oily Liquid
- pka
- 7.07 · 7.07±0.20(Predicted)
- Specific Gravity
- 1.021 · 1.021
- color
- Clear colorless to straw
- Water Solubility
- 12 g/L · 12 g/L (20 ºC)
- BRN
- 128556 · 128556
- InChI
- 1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
- InChIKey
- SJZKULRDWHPHGG-UHFFFAOYSA-N
- SMILES
- O=C1CCN(CC1)Cc2ccccc2
- LogP
- 2.1 at · 2.1 at 20℃ and pH9
- CAS DataBase Reference
- 3612 · 3612-20-2(CAS DataBase Reference)
- FDA UNII
- 399249 PH5B · 399249PH5B
- NIST Chemistry Reference
- 4 · 4-Piperidinone, 1-(phenylmethyl)-(3612-20-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-43-22-20/21/22
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29333999 · 29333999
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.
Warning
H302 (46.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 4-Piperidinone, 1-(phenylmethyl)-
Status: Active Update: 07-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22538
4-Piperidinone, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Not a skin or eye irritant in rabbits; May cause skin sensitization; Harmful by ingestion; [Alfa Aesar MSDS] Search for (3612-20-2[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results; [PubMed] See 1-Methyl-4-piperidone.
Hazard Classes and CategoriesAcute Tox. 4 (46.4%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29333999
- risk_code
- 36/37/38-43-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesA substituted piperidine as pesticide
Uses1-Benzyl-4-piperidone is a pharmaceutical intermediate, it is used in penfluridol synthesis of bulk drugs.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
705 records
Compound notes
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