Ethyl 2,6-dimethylbenzoate
Basic information
- CAS
36596-67-5- Standard SMILES
CCOC(=O)c1c(C)cccc1C- InChIKey
NBBSIMLSNFENNF-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- Ethyl 2,6-dimethylbenzoate
- IUPAC
- ethyl 2,6-dimethylbenzoate
- English name
- Ethyl 2,6-dimethylbenzoate
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
Ethyl 2,6-dimethylbenzoate36596-67-5DTXSID90334462RefChem:342276DTXCID00285552NBBSIMLSNFENNF-UHFFFAOYSA-N2,6-Dimethylbenzoic acid ethyl esterMFCD00051785Benzoic acid, 2,6-dimethyl-, ethyl ester2,6-dimethyl benzoic acid ethyl esterSCHEMBL570471RARECHEM AL BI 0363
Show more names
3-ethyl-2,6-dimethylbenzoate
AKOS024437843FD70395TS-02483DB-048978CS-0320208ST50407968E78216F094653
Database identifiers
- CAS
36596-67-5- PubChem CID
- 520807
- DTXSID
DTXSID90334462- Nikkaji
- J308.276H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 78 · 78-80°C 0,9mm
- Density
- 1.01 · 1.010±0.06 g/cm3(Predicted)
- refractive index
- 1.498 · 1.4980
- Flash point
- 78 · 78-80°C/0.9mm
- solubility
- Difficult to mix.
- BRN
- 2575407 · 2575407
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Safety Statements
- 24 · 24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Suppliers
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Related reactions
2 records
Compound notes
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