Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:64828 - 2,6-dimethylbenzoate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
2,6-dimethylbenzoate
ChEBI ID
CHEBI:64828
Definition
A dimethylbenzoate in which the two methyl groups are located at positions 2 and 6.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C9H9O2
Net Charge
-1
Average Mass
149.16660
Monoisotopic Mass
149.06080
InChI
InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1
InChIKey
HCBHQDKBSKYGCK-UHFFFAOYSA-M
SMILES
Cc1cccc(C)c1C([O-])=O
ChEBI Ontology
Outgoing
2,6-dimethylbenzoate (
CHEBI:64828
)
has functional parent
benzoate (
CHEBI:16150
)
2,6-dimethylbenzoate (
CHEBI:64828
)
is a
dimethylbenzoate (
CHEBI:64813
)
2,6-dimethylbenzoate (
CHEBI:64828
)
is conjugate base of
2,6-dimethylbenzoic acid (
CHEBI:64827
)
Incoming
2,6-dimethylbenzoic acid (
CHEBI:64827
)
is conjugate acid of
2,6-dimethylbenzoate (
CHEBI:64828
)
IUPAC Name
2,6-dimethylbenzoate
Synonym
Source
2,6-dimethylbenzoate anion
ChEBI
Registry Number
Type
Source
3664819
Reaxys Registry Number
Reaxys
Last Modified
23 July 2012