1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
Completing data — refresh the page later to see the latest
Basic information
- CAS
103505-09-5- Standard SMILES
COC(=O)C1CCC(=O)C(C(=O)OC)C1- InChIKey
UIRWIOJXMVHYNA-UHFFFAOYSA-N- Molecular formula
- C10H14O5
- Average molar mass
- 214.21 g/mol
- Monoisotopic mass
- 214.08412354
Names & identifiers
- Preferred name
- 1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
- IUPAC
- dimethyl 4-oxocyclohexane-1,3-dicarboxylate
- English name
- dimethyl 4-oxocyclohexane-1,3-dicarboxylate
- Molecular formula
- C10H14O5
- Molecular weight
- 214.22
Names & synonyms
1,3-dimethyl 4-oxocyclohexane-1,3-dicarboxylateRefChem:414530973-940-0dimethyl 4-oxocyclohexane-1,3-dicarboxylate103505-09-5NSC14155MFCD00101336Maybridge4_000551SCHEMBL1651765DTXSID00279799HMS1522J01DEA50509
Show more names
4-oxo-cyclohexane-1,3-dicarboxylic acid dimethyl ester1,3-Cyclohexanedicarboxylic acid, 4-oxo-, 1,3-dimethyl ester
NSC-14155CCG-242573SB13056IDI1_031133NCGC00177459-01SY347946dimethyl4-oxocyclohexane-1,3-dicarboxylateCS-0184839
Database identifiers
- CAS
103505-09-5- PubChem CID
- 225079
- DTXSID
DTXSID00279799- EC Number
- 973-940-0
- Nikkaji
- J2.345.446G
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 40 · 40-44 °C
- Boiling point
- 145 · 145-147 °C(Press: 10 Torr)
- Density
- 1.202 · 1.202±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 10.9 · 10.90±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…