non-2-enenitrile
- Iupac Name：(Z)-non-2-enenitrile
- CAS No.: 29127-83-1
- Molecular Weight：137.226
- Modify Date.: 2022-10-29 13:32
1. Names and Identifiers
- 1.1 Name
- non-2-enenitrile
- 1.2 Synonyms
2-Nonenenitrile Irisnitrile
- 1.3 CAS No.
- 29127-83-1
- 1.4 CID
- 5363118
- 1.5 EINECS(EC#)
- 249-458-5
- 1.6 Molecular Formula
- C9H15N (isomer)
- 1.7 Inchi
- InChI=1S/C9H15N/c1-2-3-4-5-6-7-8-9-10/h7-8H,2-6H2,1H3/b8-7+
- 1.8 InChIkey
- WOVJAWMZNOWDII-BQYQJAHWSA-N
- 1.9 Canonical Smiles
- CCCCCCC=CC#N
- 1.10 Isomers Smiles
- CCCCCC/C=C/C#N
2. Properties
- 2.1 Density
- 0.836
- 2.1 Boiling point
- 213.5°Cat760mmHg
- 2.1 Refractive index
- 1.445
- 2.1 Flash Point
- 82.6°C
- 2.1 logP
- 3.37
3. Computational chemical data
- Molecular Weight: 137.226g/mol
- Molecular Formula: C9H15N
- Compound Is Canonicalized: True
- XLogP3-AA: 3.4
- Exact Mass: 137.120449483
- Monoisotopic Mass: 137.120449483
- Complexity: 127
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 23.8
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAACAAAAAACQBCBCAAAgAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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