Dimethyl 3-oxoglutarate
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Basic information
- CAS
1830-54-2- Standard SMILES
COC(=O)CC(=O)CC(=O)OC- InChIKey
RNJOKCPFLQMDEC-UHFFFAOYSA-N- Molecular formula
- C7H10O5
- Average molar mass
- 174.15 g/mol
- Monoisotopic mass
- 174.05282342
Overview
Dimethyl 3-oxopentanedioate is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- Dimethyl 3-oxoglutarate
- IUPAC
- dimethyl 3-oxopentanedioate
- English name
- Dimethyl 1,3-acetonedicarboxylate
- Molecular formula
- C7H10O5
- Molecular weight
- 174.15
Names & synonyms
1830-54-2Dimethyl 3-oxopentanedioateDimethyl 3-oxoglutaratePentanedioic acid, 3-oxo-, dimethyl ester1,5-dimethyl 3-oxopentanedioateDimethyl acetonedicarboxylatePentanedioic acid, 3-oxo-, 1,5-dimethyl esterDimethyl-3-oxoglutarateDimethyl beta-oxoglutarateGlutaric acid, 3-oxo-, dimethyl esterAcetone dicarboxylic acid, dimethyl esterPVX284APC6
Show more names
DIMETHYL ACETONE-1,3-DICARBOXYLATE3-OXOGLUTARIC ACID DIMETHYL ESTERDiMethyl 1Dimethyl 1,3-acetone3-acetonedicarboxylateDIMETHYL 3-OXOLUTARATEDimethyl-3-oxoglutaratMethyl-3-oxopentandioat
NSC 4677NSC-4677EINECS 217-385-8AI3-05633DTXSID5062007EC 217-385-83-OXO-PENTANEDIOIC ACIDO,DIMETHYL ESTERDimethyl betaoxoglutarate
Database identifiers
- CAS
1830-54-2- PubChem CID
- 74591
- DTXSID
DTXSID5062007- ChEBI
CHEBI:173797- UNII
- PVX284APC6
- EC Number
- 217-385-8
- Nikkaji
- J26.315J
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionLight yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 16 · 16-17°C
- Boiling point
- 237 · 237-241 °C/760 mmHg (lit.)
- Density
- 1.206 g/mL · 1.206 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.444(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 9.06 · 9.06±0.50(Predicted)
- color
- Clear colorless to light yellow
- Water Solubility
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
This chemical does not meet GHS hazard criteria for 3% (2 of 67) of reports.
Warning
H317 (97%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanedioic acid, 3-oxo-, dimethyl ester
Status: Active Update: 17-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23558
Dimethyl-3-oxoglutarate: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
May cause skin sensitization; [ECHA REACH Registrations] An eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] See Glutaric acid. Search for (1830-54-2[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]
Hazard Classes and CategoriesSkin Sens. 1 (97%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 1
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ECHA REACH Registrations]
General Manufacturing InformationPentanedioic acid, 3-oxo-, 1,5-dimethyl ester: ACTIVE
Applications
UsesDimethyl 1,3-acetonedicarboxylate is used as intermediate for the syntheses of organic chemicals. Product Data Sheet
UsesDimethyl-1,3-acetonedicarboxylate is used in the preparation of optically active lycorane. It has also been substituted into bispidone derivatives for their use as ligands in PET imaging.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
88 records
Compound notes
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