2-Pentenedioic acid, 1,5-diethyl ester
Basic information
- CAS
2049-67-4- Standard SMILES
CCOC(=O)/C=C/CC(=O)OCC- InChIKey
JHCKGVJZNIWNJK-AATRIKPKSA-N- Molecular formula
- C9H14O4
- Average molar mass
- 186.2 g/mol
- Monoisotopic mass
- 186.08920892
Names & identifiers
- Preferred name
- 2-Pentenedioic acid, 1,5-diethyl ester
- IUPAC
- diethyl (E)-pent-2-enedioate
- English name
- Diethyl glutaconate
- Molecular formula
- C9H14O4
- Molecular weight
- 186.21
Names & synonyms
Diethyl pent-2-enedioate2049-67-42-Pentenedioic acid, 1,5-diethyl esterGlutaconic acid, diethyl esterEINECS 218-069-2NSC 62678AI3-52336RefChem:4778622-PENTENEDIOIC ACID (CIS),DIETHYL ESTER MFC9 H14 O4218-069-2InChI=1/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2HDiethyl glutaconate
Show more names
Glutaconic acid diethylDiethyl (2E)-2-pentenedioate(E)-diethyl pent-2-enedioateGLUTACONIC ACID DIETHYL ESTER2-pentenedioicacid,diethylester
diethyl (E)-pent-2-enedioate2-Pentenedioic acid, diethyl ester1,5-Diethyl 2-pentenedioateMFCD000092071,5-diethyl pent-2-enedioatediethyl (2E)-pent-2-enedioateDiethyl 2-pentenedioate1,5-DIETHYL (2E)-PENT-2-ENEDIOATE
Database identifiers
- CAS
2049-67-4- PubChem CID
- 637576
- EC Number
- 218-069-2
- Nikkaji
- J11.240B、J121.429B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 196
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 236 · 236-238 °C (lit.)
- Density
- 1.053 g/mL · 1.053 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 230 °F · >230 °F
- solubility
- Soluble in DME, DMSO, MeOH, HOAc.
- form
- liquid
- InChI
- 1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
- InChIKey
- JHCKGVJZNIWNJK-AATRIKPKSA-N
- SMILES
- CCOC(=O)C\C=C\C(=O)OCC
- EPA Substance Registry System
- 2 · 2-Pentenedioic acid, diethyl ester (2049-67-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Pentenedioic acid, 1,5-diethyl ester: INACTIVE
Applications
UsesDiethyl 2-Pentenedioate effects annulations that involve the reagent's alkenic group and annulations in which the reagent functions as a bis-nucleophile.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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