Basic information
- CAS
2065-27-2- Standard SMILES
COC(=O)c1c(OC)cccc1OC- InChIKey
XLXVNKPXOIYLLE-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- Benzoic acid, 2,6-dimethoxy-, methyl ester
- IUPAC
- methyl 2,6-dimethoxybenzoate
- English name
- Methyl 2,6-dimethoxybenzoate
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
2065-27-2Benzoic acid, 2,6-dimethoxy-, methyl esterDTXSID70174686RefChem:1078927DTXCID9097177Methyl 2,6-dimethoxybenzoate2,6-dimethoxybenzoic acid methyl esterMFCD00075861SCHEMBL2095636AKOS008904368AS-8778SY229858
Show more names
RARECHEM AL BF 0201Methyl 2,6-dimethoxybenzoate 98%methyl-2,6-dimethoxybenzenemacetic acidester
Methyl 2,6-DimethoxybenzateFT-0634014A814770SCHEMBL2095632CHEMBL2252254CS-M1001Methyl 2,6-dimethoxybenzoate, 98%FM69841
Database identifiers
- CAS
2065-27-2- PubChem CID
- 137419
- DTXSID
DTXSID70174686- ChEMBL
CHEMBL2252254- Nikkaji
- J127.121K
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
Kovats Retention Index1536.3
Physicochemical properties
- Melting point
- 87 · 87-90 °C (lit.)
- Boiling point
- 160 · 160-172 °C(Press: 14 Torr)
- Density
- 1.119 · 1.119±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- Light yellow to brown Solid
- InChI
- 1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3
- InChIKey
- XLXVNKPXOIYLLE-UHFFFAOYSA-N
- SMILES
- COC(=O)c1c(OC)cccc1OC
- CAS DataBase Reference
- 2065 · 2065-27-2(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Benzoic acid, 2,6-dimethoxy-, methyl ester(2065-27-2)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety data
- wgk
- 3
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 2,6-dimethoxybenzoate may be employed as starting reagent in the total synthesis of (±)-hyperforin.
General DescriptionMethyl 2,6-dimethoxybenzoate is a useful inter-mediate for the synthesis of biologically active heterocyclic compounds. Its crystal structure has been investigated. Its molecule has a planar ester group which is at a dihedral angle of 81.46(3)° with respect to the benzene ring.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers56 total
Related reactions
2 records
Compound notes
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