Basic information
- CAS
818-38-2- Standard SMILES
CCOC(=O)CCCC(=O)OCC- InChIKey
OUWSNHWQZPEFEX-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Overview
Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is functionally related to a glutaric acid.
Names & identifiers
- Preferred name
- Diethyl glutarate
- IUPAC
- diethyl pentanedioate
- English name
- Diethyl glutarate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
DIETHYL GLUTARATE818-38-2Diethyl pentanedioateEthyl glutarateGlutaric acid diethyl esterGlutaric acid, diethyl ester84O6XW9RFEDTXSID5061162NSC-8890CHEBI:87319glutarate diethyl esterRefChem:587227
Show more names
iethylglutarateDiethyl glutaratRARECHEM AL BI 0547DiethylGlutarate>Diethyl PentanediateDiethylglutarate,98%Glutaric acid diethyl
DTXCID8048236212-451-2Pentanedioic acid, diethyl esterNSC 8890MFCD00009212Pentanedioic acid, 1,5-diethyl esterQ27159522Glutaric acid, diethyl ester (6CI,7CI,8CI); Pentanedioic acid, diethyl ester (9CI); Diethyl glutarate; Diethyl pentanedioate; Ethyl glutarate
Database identifiers
- CAS
818-38-2- PubChem CID
- 13163
- DTXSID
DTXSID5061162- ChEBI
CHEBI:87319- UNII
- 84O6XW9RFE
- EC Number
- 212-451-2
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -24.1 °C · -24.1°C
- Boiling point
- 237 °C · 237 °C(lit.)
- Density
- 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.423(lit.)
- FLAVIS Number
- 9.354 · 09.354 | Diethyl pentanedioate
- Flash point
- 205 °F · 205 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1777327 · 1777327
- Henry's Law Constant
- 1.7 · 1.7×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pentanedioic acid, diethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Diethyl glutarate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentanedioic acid, 1,5-diethyl ester: ACTIVE
Applications
UsesDiethyl Glutarate has a role as a metabolite. It derives from a glutaric acid (G598000) an organic acid found in human urine which may be used for the detection of metabolic or other health disorders.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
Loading…