Basic information
- Standard SMILES
CCCC(CC)OC(=O)CC- InChIKey
GYZCKXAOGZSSCT-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- 3-Hexyl propionate
- IUPAC
- hexan-3-yl propanoate
Names & synonyms
3-HEXYL PROPIONATE4-hexyl propanoateSCHEMBL3793162SCHEMBL7966010SCHEMBL7966012SCHEMBL25384110SCHEMBL27821463DTXSID901364216
Database identifiers
- PubChem CID
- 54374068
- DTXSID
DTXSID901364216- Nikkaji
- J184.194G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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