Basic information
- 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 properties
- 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
- 120 g/L · approx. 120 g/L (20 ºC)
- BRN
- 1366042 · 1366042
- InChI
- 1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
- InChIKey
- RNJOKCPFLQMDEC-UHFFFAOYSA-N
- SMILES
- COC(=O)CC(=O)CC(=O)OC
- CAS DataBase Reference
- 1830 · 1830-54-2(CAS DataBase Reference)
- FDA UNII
- 284 APC6 · PVX284APC6
- NIST Chemistry Reference
- 3 · Pentanedioic acid, 3-oxo-, dimethyl ester(1830-54-2)
- EPA Substance Registry System
- 3 · Pentanedioic acid, 3-oxo-, dimethyl ester (1830-54-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P362+P364
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- WGK Germany
- 1 · 1
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29183000 · 29183000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 · Skin Sens. 1
- REACH Registrations
- Active
Safety & regulation
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
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 36/37
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H317
- REACH Registrations
- Active
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P362+P364
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
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Additional notes
DefinitionChEBI: 4(R),8-dimethyl-trans-2-nonenoyl-CoA is an oxo carboxylic acid.
Related reactions
88 records
Linked notes
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