Basic information
- CAS
34737-89-8- Standard SMILES
CC1CN(Cc2ccccc2)CCC1=O- InChIKey
OVQAJYCAXPHYNV-UHFFFAOYSA-N- Molecular formula
- C13H17NO
- Average molar mass
- 203.28 g/mol
- Monoisotopic mass
- 203.13101416
Names & identifiers
- Preferred name
- 1-Benzyl-3-methyl-4-piperidone
- IUPAC
- 1-benzyl-3-methylpiperidin-4-one
- English name
- 1-Benzyl-3-methyl-4-piperidone
- Molecular formula
- C13H17NO
- Molecular weight
- 203.28
Names & synonyms
1-Benzyl-3-methyl-4-piperidone1-Benzyl-3-methylpiperidin-4-oneEINECS 252-176-5DTXSID90956224RefChem:429880DTXCID801454604252-176-534737-89-84-Piperidinone, 3-methyl-1-(phenylmethyl)-MFCD000448061-benzyl-3-methyl-4-oxopiperidine1-Benzyl-3-methyl-piperidin-4-one
Show more names
1-Benzyl-3-methyl-4-piperidonCompound Fr12997TIMTEC-BB SBB0017411-benzyl-3-Methyl-4-piperdoneN-Benzyl-3-Methyl-4-piperidinone
3-methyl-1-benzylpiperidin-4-one4-Piperidone, 1-benzyl-3-methyl-3-methyl-1-(phenylmethyl)-4-PiperidinoneN-Benzyl-3-methyl-4-piperidone1-Benzyl-3-methyl-4-piperidinoneChemDiv2_002451Oprea1_418023SCHEMBL467266
Database identifiers
- CAS
34737-89-8- PubChem CID
- 560965
- DTXSID
DTXSID90956224- EC Number
- 252-176-5
- Nikkaji
- J250.963F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 99 °C/0.05mmHg · 99°C/0.05mmHg(lit.)
- Density
- 1.0156 · 1.0156 (rough estimate)
- refractive index
- 1.5315 · 1.5315-1.5335
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform, Methanol
- pka
- 7.11 · 7.11±0.40(Predicted)
- form
- Liquid
- color
- Clear slightly yellow to yellow
- InChI
- InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
- InChIKey
- OVQAJYCAXPHYNV-UHFFFAOYSA-N
- SMILES
- N1(CC2=CC=CC=C2)CCC(=O)C(C)C1
- CAS DataBase Reference
- 34737 · 34737-89-8(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 260 · P260-P264-P270-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
- Hazard Codes
- C
- Risk Statements
- 34 · 34-22
- Safety Statements
- 45 · 45-36/37/39-26
- RIDADR
- 2735 · 2735
- HazardClass
- 8 · 8
- PackingGroup
- Ⅲ
- HS Code
- 29333990 · 29333990
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- ridadr
- 2735
- hs_code
- 29333990
- risk_code
- 34-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 45-36/37/39-26
- hazard_class
- 8
- packing_group
- Ⅲ
- Hazard statements
- H302-H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P260-P264-P270-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
Chemistry & industry
Applications
Uses1-Benzyl-3-methyl-4-piperidone is a piperidine derivative used in the preparation of Fentanyl (F274990) analogs with analgesic activity.
Upstream & downstream products
Upstream raw materials
Related reactions
105 records
Compound notes
Loading…