Basic information
- Standard SMILES
Cc1ccccc1C(=O)OCCC(C)C- InChIKey
ZMSLAZFPMYEGIT-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- o-Toluic acid, 3-methylbutyl ester
- IUPAC
- 3-methylbutyl 2-methylbenzoate
Names & synonyms
ISOAMYL ORTHO TOLUATEIsopentyl 2-methylbenzoate #ZMSLAZFPMYEGIT-UHFFFAOYSA-NDTXSID701362121o-Toluic acid 3-methylbutyl estero-Toluic acid, 3-methylbutyl esterQ63396537
Database identifiers
- PubChem CID
- 577169
- DTXSID
DTXSID701362121- Nikkaji
- J47.224G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 199
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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