Diethyl 3-oxoadipate
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Basic information
- CAS
7149-59-9- Standard SMILES
CCOC(=O)CCC(=O)CC(=O)OCC- InChIKey
ONRIYMIXCUUSNS-UHFFFAOYSA-N- Molecular formula
- C10H16O5
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.09977361
Names & identifiers
- Preferred name
- Diethyl 3-oxoadipate
- IUPAC
- diethyl 3-oxohexanedioate
- English name
- 3-OXOHEXANEDIOIC ACID DIETHYL ESTER
- Molecular formula
- C10H16O5
- Molecular weight
- 216.23
Names & synonyms
Diethyl 3-oxoadipateEINECS 230-479-3DTXSID40221712NSC 72263RefChem:587147DTXCID70144203230-479-3Diethyl 3-oxohexanedioate7149-59-93-Oxohexanedioic acid diethyl ester1,6-diethyl 3-oxohexanedioateMFCD00056286
Show more names
diethyl β-ketoadipateDiethyl β-ketoadipateDIETHYL SS-KETOADIPATE3-oxyhexyldiacidiethyl esterβ-ketoadipic acid diethyl ester
Hexanedioic acid, 3-oxo-, diethyl esterDiethyl beta-ketoadipatebeta-Ketoadipic acid diethyl esterNSC-72263Diethyl3-oxohexanedioateDiethyl-3-oxoadipatediethyl beta-oxoadipateDiethyl 3-oxohexanedioate #
Database identifiers
- CAS
7149-59-9- PubChem CID
- 81576
- DTXSID
DTXSID40221712- UNII
- UA6Q5C5M4C
- EC Number
- 230-479-3
- Nikkaji
- J227.408F
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 65 · 65-70 °C(Press: 1e-3 Torr)
- Density
- 1.093 · 1.093±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform, Ethyl Acetate
- form
- Oil
- pka
- 10.38 · 10.38±0.46(Predicted)
- color
- Clear Colourless
- InChI
- 1S/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3
- InChIKey
- ONRIYMIXCUUSNS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCC(=O)CC(=O)OCC
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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 39 reports by companies from 2 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, type ABEK (EN14387) respirator filter
- wgk
- 2
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Oxohexanedioic Acid Diethyl Ester is an intermediate used to prepare CMPF (C595000) which is a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors.
Suppliers
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Related reactions
8 records
Compound notes
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