基本情報
- CAS
130786-09-3- 標準SMILES
CCC/C=C(/C#N)c1ccccc1- InChIKey
UYBGOPSMJQAVEH-GHXNOFRVSA-N- 分子式
- C12H13N
- 平均分子量
- 171.24 g/mol
- 単同位体質量
- 171.10479942
概要
See also: (2Z)-2-phenylhex-2-enenitrile (annotation moved to).
名称と識別子
- 優先名称
- Benzeneacetonitrile, alpha-butylidene-, (alphaZ)-
- IUPAC
- (E)-2-phenylhex-2-enenitrile
名称と別名
Benzeneacetonitrile, alpha-butylidene-, (alphaZ)-RefChem:562975640-097-2Benzeneacetonitrile, .alpha.-butylidene-, (.alpha.Z)-130786-09-3SCHEMBL3175863
データベース識別子
- CAS
130786-09-3- PubChem CID
- 20831761
- EC Number
- 640-097-2
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 23.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 213
実験および物理化学的性質
FragrancesFragrance Ingredient (Benzeneacetonitrile, a-butylidene-, (Z)) -> IFRA transparency List
Physical DescriptionCBI
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
化学と産業
用途と製造
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
関連反応
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