Diethyl trioxopimelate
Basic information
- CAS
68854-18-2- Standard SMILES
CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC- InChIKey
NANVJYXVUMMBIC-UHFFFAOYSA-N- Molecular formula
- C11H14O7
- Average molar mass
- 258.22 g/mol
- Monoisotopic mass
- 258.07395278
Names & identifiers
- Preferred name
- Diethyl trioxopimelate
- IUPAC
- diethyl 2,4,6-trioxoheptanedioate
- English name
- Diethyl trioxopimelate
- Molecular formula
- C11H14O7
- Molecular weight
- 258.23
Names & synonyms
diethyl 2,4,6-trioxoheptanedioate68854-18-2DIETHYL TRIOXOPIMELATET.P.E.NSC-229347NSC-74759UNII-0V98KE489V0V98KE489VHeptanedioic acid, 2,4,6-trioxo-, diethyl esterHeptanedioic acid, 2,4,6-trioxo-, 1,7-diethyl esterDTXSID80218949RefChem:133453
Show more names
2,3,4-trioxoheptanedioic acid diethyl ester
DTXCID80141440DIETHYL TRIOXOPIMELATE [INCI]691-748-2Diethyl2,4,6-trioxoheptanedioate2,4,6-trioxo-heptanedioic acid diethyl esterNCIOpen2_004122SCHEMBL17817681NSC229347
Database identifiers
- CAS
68854-18-2- PubChem CID
- 313701
- DTXSID
DTXSID80218949- UNII
- 0V98KE489V
- EC Number
- 691-748-2
- Nikkaji
- J1.426.639I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 98 · 98-100 °C
- Boiling point
- 346.9 · 346.9±17.0 °C(Predicted)
- Density
- 1.238 · 1.238±0.06 g/cm3(Predicted)
- pka
- 5.51 · 5.51±0.46(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 V98KE489V · 0V98KE489V
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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