Monoethyl 4-Oxoheptanedioate
Basic information
- CAS
1506-55-4- Standard SMILES
CCOC(=O)CCC(=O)CCC(=O)O- InChIKey
JYEYJELELKLPLO-UHFFFAOYSA-N- Molecular formula
- C9H14O5
- Average molar mass
- 202.2 g/mol
- Monoisotopic mass
- 202.08412354
Names & identifiers
- Preferred name
- Monoethyl 4-Oxoheptanedioate
- IUPAC
- 7-ethoxy-4,7-dioxoheptanoic acid
- English name
- 3-OXOPENTANE-1,5-DICARBOXYLIC ACID MONOETHYL ESTER
- Molecular formula
- C9H14O5
- Molecular weight
- 202.2
Names & synonyms
3-Oxopentane-1,5-dicarboxylic Acid Monoethyl EsterMonoethyl 4-OxoheptanedioateRefChem:819302691-512-9932-576-27-Ethoxy-4,7-dioxoheptanoic acid1506-55-4MFCD00059093Ethyl hydrogen 4-oxoheptanedioateHeptanedioic acid, 4-oxo-, 1-ethyl esterSCHEMBL83508287-Ethoxy-4,7-dioxoheptanoicacid
Show more names
Monoethyl4-Oxoheptanedioate>7-Ethoxy-4,7-dioxoheptanoic acidHeptanedioic acid,4-oxo-, 1-ethyl ester3-KETOPENTANE-1,5-DICARBOXYLIC ACID MONOETHYL ESTER
7-ETHOXY-4,7-DIOXOHEPTANOATEAKOS027320887AS-64505O02114-Oxoheptanedioic Acid Monoethyl EsterDTXSID003408777-ethoxy-4,7-dioxo-heptanoic acidBAA50655
Database identifiers
- CAS
1506-55-4- PubChem CID
- 568249
- DTXSID
DTXSID00340877- EC Number
- 691-512-9、932-576-2
- Nikkaji
- J208.829K
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 70 °C · 70°C
- Boiling point
- 198 · 198-200 °C(Press: 25 Torr)
- Density
- 1.173 · 1.173±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.68 · 4.68±0.17(Predicted)
- color
- White to Almost white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- HS Code
- 2918.3 · 2918.30.9000
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2918.30.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses7-ethoxy-4,7-dioxoheptanoic acid is a useful reactant for samarium diiodide-mediated cyclization of indolyl sulfinyl iminesfor when synthesizing polycyclic tertiary carbinamines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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