Basic information
- CAS
130786-09-3- Standard SMILES
CCC/C=C(/C#N)c1ccccc1- InChIKey
UYBGOPSMJQAVEH-GHXNOFRVSA-N- Molecular formula
- C12H13N
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.10479942
Overview
See also: (2Z)-2-phenylhex-2-enenitrile (annotation moved to).
Names & identifiers
- Preferred name
- Benzeneacetonitrile, alpha-butylidene-, (alphaZ)-
- IUPAC
- (E)-2-phenylhex-2-enenitrile
Names & synonyms
Benzeneacetonitrile, alpha-butylidene-, (alphaZ)-RefChem:562975640-097-2Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)-130786-09-3SCHEMBL3175863
Database identifiers
- CAS
130786-09-3- PubChem CID
- 20831761
- EC Number
- 640-097-2
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Benzeneacetonitrile, a-butylidene-, (Z)) -> IFRA transparency List
Physical DescriptionCBI
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 77 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)-
Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzeneacetonitrile, α-butylidene-, (αZ)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesFragrance
Household ProductsInformation on 2 consumer products that contain Benzeneacetonitrile, alpha-butylidene-, (alphaZ)-ââ¬Â¨ in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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