Basic information
- CAS
21690-43-7- Standard SMILES
CC(C)=CCCC1=CCC(C#N)CC1- InChIKey
YLVMNUKZYAGOOK-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-(4-methyl-3-penten-1-yl)-
- IUPAC
- 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
- English name
- 4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbonitrile
- Molecular formula
- C13H19N
- Molecular weight
- 189.3
Names & synonyms
4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbonitrileEINECS 244-530-2DTXSID908650093-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)-1-(4-Methyl-3-pentene)cyclohex-1-ene-4-nitrile4-(4'-Methyl-3'-pentenyl)-3-cyclohexene-1-carbonitrile4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbonitrile3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)-RefChem:500718DTXCID10813466244-530-221690-43-7
Show more names
4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile
4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrileSCHEMBL176276834-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbonitrileYLVMNUKZYAGOOK-UHFFFAOYSA-NNS00051190
Database identifiers
- CAS
21690-43-7- PubChem CID
- 89014
- DTXSID
DTXSID90865009- EC Number
- 244-530-2
- Nikkaji
- J225.416F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)-) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 115 · 115-120 °C(Press: 1 Torr)
- Density
- 0.9191 g/cm3 · 0.9191 g/cm3(Temp: 25 °C)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- (21690-43-7)
- 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.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 70.6% (89 of 126) of all reports.
H411 (29.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 126 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 2 (29.4%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)- in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)-: ACTIVE
Suppliers1 total
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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