Octyl pelargonate
Basic information
- CAS
5303-26-4- Standard SMILES
CCCCCCCCOC(=O)CCCCCCCC- InChIKey
XMCQOINBECWLBL-UHFFFAOYSA-N- Molecular formula
- C17H34O2
- Average molar mass
- 270.5 g/mol
- Monoisotopic mass
- 270.25588032
Names & identifiers
- Preferred name
- Octyl pelargonate
- IUPAC
- octyl nonanoate
- English name
- OCTYL PELARGONATE
- Molecular formula
- C17H34O2
- Molecular weight
- 270.45
Names & synonyms
Octyl nonanoateOctyl pelargonate5303-26-4Nonanoic acid, octyl ester04S3SB2FEXEINECS 226-151-4DTXSID40201074RefChem:856099DTXCID40123565226-151-4Pelargonic acid octyl esterOctyl nonanoate #
Show more names
nonanoicacid,octylester
UNII-04S3SB2FEXSCHEMBL1274588SCHEMBL7837133SCHEMBL7842777NS00022302Q63395883
Database identifiers
- CAS
5303-26-4- PubChem CID
- 79187
- DTXSID
DTXSID40201074- UNII
- 04S3SB2FEX
- EC Number
- 226-151-4
- Nikkaji
- J115.096K
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 15
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- solubility
- Insoluble in water, soluble in alcohol and oils.
- form
- oily liquid
- color
- Colorless
- LogP
- 7.409 · 7.409 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 S3SB2FEX · 04S3SB2FEX
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Nonanoic acid, octyl ester
Nonanoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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