Isopentyl 3-methylbenzoate
Basic information
- CAS
6640-76-2- Standard SMILES
Cc1cccc(C(=O)OCCC(C)C)c1- InChIKey
LWJZTQRODMEFPX-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Isopentyl 3-methylbenzoate
- IUPAC
- 3-methylbutyl 3-methylbenzoate
- English name
- 3-methylbutyl 3-methylbenzoate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
Isopentyl 3-methylbenzoate6640-76-2DTXSID90280677m-Toluic acid, 3-methylbutyl esterRefChem:349752DTXCID40231831LWJZTQRODMEFPX-UHFFFAOYSA-N3-methylbutyl 3-methylbenzoateIsopentyl 3-methylbenzoate #NSC17916NSC-17916Benzoic acid, 3-methyl-, 3-methylbutyl ester
Database identifiers
- CAS
6640-76-2- PubChem CID
- 226929
- DTXSID
DTXSID90280677
Properties
Computed structural properties
- XLogP
- 4.5
- 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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