11-Hexadecynyl acetate
Basic information
- CAS
53596-80-8- Standard SMILES
CCCCC#CCCCCCCCCCCOC(C)=O- InChIKey
CGNKNPUOEKFUNR-UHFFFAOYSA-N- Molecular formula
- C18H32O2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.24023026
Overview
11-Hexadecynyl acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- 11-Hexadecynyl acetate
- IUPAC
- hexadec-11-ynyl acetate
- English name
- 11-Hexadecynyl acetate
- Molecular formula
- C18H32O2
- Molecular weight
- 280.45
Names & synonyms
11-HEXADECYNYL ACETATEHexadec-11-ynyl Acetate53596-80-8hexadec-11-yn-1-yl acetateSCHEMBL1300731DTXSID90396262CHEBI:196502LMFA07010377TIMTEC-BB SBB00878911-Hexadecyn-1-ol, 1-acetate11-HEXADECYNYL ACETATE, 95%11-HEXADECYNYL ACETATE, 95%11-HEXADECYNYL ACETATE, 95%11-HEXADECYNYL ACETATE, 95%
Database identifiers
- CAS
53596-80-8- PubChem CID
- 3775342
- DTXSID
DTXSID90396262- ChEBI
CHEBI:196502- Nikkaji
- J1.325.428A
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 282
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Physicochemical properties
- Boiling point
- 357.8 · 357.8±15.0 °C(Predicted)
- Density
- 0.897 · 0.897±0.06 g/cm3(Predicted)
- Comptox DTXSID
- 90396262 · DTXSID90396262
- HS Code
- 2915390090 · 2915390090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2915390090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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