Basic information
- CAS
72928-01-9- Standard SMILES
CC(C)=CCC1CC(C#N)CC=C1C- InChIKey
DOAJNMLFKJDTEV-UHFFFAOYSA-N- Molecular formula
- C13H19N
- Average molar mass
- 189.3 g/mol
- Monoisotopic mass
- 189.15174961
Names & identifiers
- Preferred name
- 3-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-buten-1-yl)-
- IUPAC
- 4-methyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carbonitrile
- English name
- 4-methyl-5-(3-methylbuten-2-yl)cyclohex-3-ene-1-carbonitrile
- Molecular formula
- C13H19N
- Molecular weight
- 189.3
Names & synonyms
72928-01-9EINECS 277-042-33-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-butenyl)-DTXSID808882074-Methyl-5-(3-methyl-2-butenyl)-3-cyclohexene-1-carbonitrile3-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-buten-1-yl)-RefChem:500719DTXCID901027488DOAJNMLFKJDTEV-UHFFFAOYSA-N4-Methyl-5-(3-methylbuten-2-yl)cyclohex-3-ene-1-carbonitrile4-METHYL-5-(3-METHYLBUT-2-EN-1-YL)CYCLOHEX-3-ENE-1-CARBONITRILE4-methyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carbonitrile
Database identifiers
- CAS
72928-01-9- PubChem CID
- 175286
- DTXSID
DTXSID80888207- EC Number
- 277-042-3
- Nikkaji
- J296.384A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 293.845 · 293.845±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.919 · 0.919±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-butenyl)- (72928-01-9)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-buten-1-yl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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