Basic information
- CAS
72214-33-6- Standard SMILES
CC1=C(C=CC#N)C(C)(C)CCC1- InChIKey
KRFUZADFDPVFRO-UHFFFAOYSA-N- Molecular formula
- C12H17N
- Average molar mass
- 175.27 g/mol
- Monoisotopic mass
- 175.13609955
Names & identifiers
- Preferred name
- 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
- IUPAC
- 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enenitrile
Names & synonyms
72214-33-63-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-PropenenitrileRefChem:273462SCHEMBL2187774
Database identifiers
- CAS
72214-33-6- PubChem CID
- 166258
- DTXSID
DTXSID3072539- EC Number
- 276-488-6
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 296
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 6.5% (89 of 1375) of reports.
Warning
H319 (93.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1375 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Other Safety InformationIMAP assessments - 2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: Environment tier I assessment
Hazard Classes and CategoriesEye Irrit. 2 (93.5%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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