Basic information
- CAS
6938-48-3- Standard SMILES
CCCCCCC(C)OC(=O)CCCC- InChIKey
QLUDFRTWDGSCRJ-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Names & identifiers
- Preferred name
- 1-Methylheptyl pentanoate
- IUPAC
- octan-2-yl pentanoate
Names & synonyms
1-Methylheptyl pentanoatePentanoic acid, 2-octyl esterDTXSID9028805781824-06-8RefChem:232064DTXCID70239204QLUDFRTWDGSCRJ-UHFFFAOYSA-Noctan-2-yl pentanoate1-Methylheptyl pentanoate #SCHEMBL27566308NSC53967NSC-53967
Database identifiers
- CAS
6938-48-3、81824-06-8- PubChem CID
- 243796
- DTXSID
DTXSID90288057
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 155
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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