3-Benzylamino-5,5-dimethyl-cyclohex-2-enone
Basic information
- CAS
889-31-6- Standard SMILES
CC1(C)CC(=O)C=C(NCc2ccccc2)C1- InChIKey
CCAHMSNAFCNUPX-UHFFFAOYSA-N- Molecular formula
- C15H19NO
- Average molar mass
- 229.32 g/mol
- Monoisotopic mass
- 229.14666423
Names & identifiers
- Preferred name
- 3-Benzylamino-5,5-dimethyl-cyclohex-2-enone
- IUPAC
- 3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one
- English name
- 3-(benzylamino)-5,5-dimethyl-cyclohex-2-en-1-one
- Molecular formula
- C15H19NO
- Molecular weight
- 229.32
Names & synonyms
3-Benzylamino-5,5-dimethyl-cyclohex-2-enoneRefChem:498029651-258-1889-31-63-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one3-(benzylamino)-5,5-dimethyl-2-cyclohexen-1-one3-(benzylamino)-5,5-dimethyl-cyclohex-2-en-1-one3-(Benzylamino)-5,5-dimethylcyclohex-2-enone5,5-Dimethyl-3-(benzylamino)cyclohex-2-en-1-oneMLS000579140MFCD00170309SMR000186728
Show more names
5,5-Dimethyl-3-[(phenylmethyl)amino]-2-cyclohexen-1-one2-Cyclohexen-1-one, 5,5-dimethyl-3-[(phenylmethyl)amino]-
5,5-dimethyl-3-[benzylamino]cyclohex-2-en-1-oneNSC149319Enamine_005119CHEMBL96672SCHEMBL486184cid_288323CHEMBL1495997BDBM68888
Database identifiers
- CAS
889-31-6- PubChem CID
- 288323
- DTXSID
DTXSID60302173- ChEMBL
CHEMBL1495997、CHEMBL96672- EC Number
- 651-258-1
- Nikkaji
- J496.803D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 131 · 131-132 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
- Boiling point
- 367 · 367.0±42.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 5.75 · 5.75±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
- HS Code
- 2921490090 · 2921490090
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
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- hs_code
- 2921490090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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