Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
Basic information
- CAS
67488-98-6- Standard SMILES
COC(=O)C(C(=O)OC)C(CC(=O)c1ccccc1)c1ccccc1- InChIKey
OEVOEEJXYIQEKP-UHFFFAOYSA-N- Molecular formula
- C20H20O5
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.13107373
Names & identifiers
- Preferred name
- Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
- IUPAC
- dimethyl 2-(3-oxo-1,3-diphenylpropyl)propanedioate
- English name
- Propanedioic acid, 2-(3-oxo-1,3-diphenylpropyl)-, 1,3-dimethyl ester
- Molecular formula
- C20H20O5
- Molecular weight
- 340.37
Names & synonyms
NSC27629267488-98-6dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioateSCHEMBL7109702AKOS024326027NSC-2762921,3-Diphenyl-3-methylmalonyl-propanone2-(3-OXO-1,3-DIPHENYL-PROPYL)-MALONIC ACID DIMETHYL ESTERPropanedioic acid, 2-(3-oxo-1,3-diphenylpropyl)-, 1,3-dimethyl ester
Database identifiers
- CAS
67488-98-6- PubChem CID
- 321841
- EC Number
- 152-958-5
- Nikkaji
- J1.309.874C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 445
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, 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 CategoriesAcute Tox. 3 (100%)
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Related reactions
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Compound notes
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