Basic information
- CAS
95502-31-1- Standard SMILES
CN(C)/C=C1\COCCC1=O- InChIKey
UVSOQLUKPLSKOC-FNORWQNLSA-N- Molecular formula
- C8H13NO2
- Average molar mass
- 155.19 g/mol
- Monoisotopic mass
- 155.09462866
Names & identifiers
- Preferred name
- (3E)-3-[(dimethylamino)methylidene]oxan-4-one
- IUPAC
- (3E)-3-(dimethylaminomethylidene)oxan-4-one
- English name
- (E)-3-((Dimethylamino)methylene)dihydro-2H-pyran-4(3H)-one
- Molecular formula
- C8H13NO2
- Molecular weight
- 155.19
Names & synonyms
95502-31-1(3E)-3-[(dimethylamino)methylidene]oxan-4-one(3E)-3-((dimethylamino)methylidene)oxan-4-oneRefChem:400674987-670-6(3E)-3-[(dimethylamino)methylene]tetrahydro-4H-pyran-4-one(E)-3-((dimethylamino)methylene)tetrahydro-4H-pyran-4-one(3E)-3-(dimethylaminomethylidene)oxan-4-one(E)-3-((Dimethylamino)methylene)dihydro-2H-pyran-4(3H)-one(Z)-3-((dimethylamino)methylene)dihydro-2H-pyran-4(3H)-one4H-pyran-4-one, 3-[(dimethylamino)methylene]tetrahydro-, (3E)-1959556-97-8
Show more names
3-Dimethylaminomethylene-tetrahydro-pyran-4-one3-Dimethylaminomethylene-2,3,5,6-tetrahydro-4H-pyran-4-one4H-Pyran-4-one, 3-[(dimethylamino)methylene]tetrahydro-, (E)- (9CI)
727382-75-4MFCD17267864SCHEMBL241855654H-Pyran-4-one, 3-[(dimethylamino)methylene]tetrahydro-, (E)-ALBB-014558AKOS005174819AS-8948WS-03134
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 82 °C · 82 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 256.3 · 256.3±40.0 °C(Predicted)
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- pka
- 4.81 · 4.81±0.20(Predicted)
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
上海智乾生物科技有限公司[email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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