Pentyl 3-methylbenzoate
Basic information
- CAS
5448-60-2- Standard SMILES
CCCCCOC(=O)c1cccc(C)c1- InChIKey
KUPGUGAJEZQRKM-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Pentyl 3-methylbenzoate
- IUPAC
- pentyl 3-methylbenzoate
Names & synonyms
Pentyl 3-methylbenzoate5448-60-2m-Toluic acid, pentyl esterPentyl 3-methylbenzoate #m-Toluylic acid, pentyl esterSCHEMBL12879176DTXSID30280676KUPGUGAJEZQRKM-UHFFFAOYSA-NNSC17915NSC-17915DB-221739
Database identifiers
- CAS
5448-60-2- PubChem CID
- 226928
- DTXSID
DTXSID30280676
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 189
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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