9-Octadecynenitrile
Basic information
- CAS
56599-96-3- Standard SMILES
CCCCCCCCC#CCCCCCCCC#N- InChIKey
SNVAOTFGBPQRDB-UHFFFAOYSA-N- Molecular formula
- C18H31N
- Average molar mass
- 261.4 g/mol
- Monoisotopic mass
- 261.24564999
Names & identifiers
- Preferred name
- 9-Octadecynenitrile
- IUPAC
- octadec-9-ynenitrile
- English name
- 9-Octadecynenitrile
- Molecular formula
- C18H31N
- Molecular weight
- 261.45
Names & synonyms
9-OctadecynenitrileDTXSID0033663456599-96-3RefChem:313242DTXCID90287722SNVAOTFGBPQRDB-UHFFFAOYSA-Noctadec-9-ynenitrileDB-264270
Database identifiers
- CAS
56599-96-3- PubChem CID
- 535087
- DTXSID
DTXSID00336634- Nikkaji
- J108.568I
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 12
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Comptox DTXSID
- 336634 · DTXSID00336634
- HS Code
- 2926909090 · 2926909090
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
- 2926909090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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