Basic information
- CAS
1501-06-0- Standard SMILES
CCOC(=O)CCC(C(C)=O)C(=O)OCC- InChIKey
NNOGMCQLKMLNPL-UHFFFAOYSA-N- Molecular formula
- C11H18O5
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.11542368
Names & identifiers
- Preferred name
- Diethyl 2-acetylglutarate
- IUPAC
- diethyl 2-acetylpentanedioate
- English name
- DIETHYL 2-ACETYLGLUTARATE
- Molecular formula
- C11H18O5
- Molecular weight
- 230.26
Names & synonyms
Diethyl 2-acetylglutarate1501-06-0Pentanedioic acid, 2-acetyl-, diethyl esterEINECS 216-114-0AI3-05629DTXSID301241682Pentanedioic acid, 2-acetyl-, 1,5-diethyl esterNSC 42535RefChem:587112DTXCID001672573216-114-0Diethyl 2-acetylpentanedioate
Show more names
AKOS MSC-0251TIMTEC-BB SBB007698DIETHYL A-ACETOGLUTARATEDiethyl α-AcetylglutarateDiethyl 2-acetylglutarate,97%
1,5-diethyl 2-acetylpentanedioateDiethyl alpha-acetylglutarateMFCD00009158Diethyl .alpha.-acetoglutarateDiethyl a-Acetylglutarate2-acetylglutaric Acid Diethyl ester; 2-acetylpentanedioic Acid Diethyl Ester; Diethyl 2-Acetylglutarate; Diethyl 2-Acetylpentanedioate; NSC 42535diethyl acetylglutarateDiethyl alpha-acetoglutarate
Database identifiers
- CAS
1501-06-0- PubChem CID
- 73915
- DTXSID
DTXSID301241682- EC Number
- 216-114-0
- Nikkaji
- J26.316H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Boiling point
- 154 °C/11 · 154 °C/11 mmHg (lit.)
- Density
- 1.071 g/mL · 1.071 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 230 °F · >230 °F
- pka
- 11.32 · 11.32±0.59(Predicted)
- form
- liquid
- Specific Gravity
- 1.071 · 1.071
- BRN
- 1371947 · 1371947
- InChI
- 1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
- InChIKey
- NNOGMCQLKMLNPL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCC(C(C)=O)C(=O)OCC
- CAS DataBase Reference
- 1501 · 1501-06-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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]
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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesDiethyl α-Acetylglutarate is used in the preparation of furocoumarins as potential HIV-1 integrase inhibitors.
Upstream & downstream products
Downstream products
Suppliers44 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
9 records
Compound notes
Loading…