基本情報
- CAS
93940-97-7- 標準SMILES
CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1- InChIKey
HEUAYLFWKXGPEA-UHFFFAOYSA-N- 分子式
- C16H28N4
- 平均分子量
- 276.42 g/mol
- 単同位体質量
- 276.23139691
名称と識別子
- 優先名称
- 3-((3-(((2-Cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)propiononitrile
- IUPAC
- 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
- 現地名
- 3-[(3-{[(2-シアノエチル)アミノ]メチル}-3,5,5-トリメチルシクロヘキシル)アミノ]プロパンニトリル
- 英語名
- 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
- 分子式
- C16H28N4
- 分子量
- 276.42
名称と別名
EINECS 300-496-13-[[3-[[(2-CYANOETHYL)AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]PROPIONONITRILE3-((3-(((2-Cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)propiononitrilePropanenitrile, 3-((3-(((2-cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)-Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]-RefChem:488388Propanenitrile, 3-3-(2-cyanoethyl)aminomethyl-3,5,5-trimethylcyclohexylamino-300-496-193940-97-73-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile3-(((5-((2-Cyanoethyl)amino)-1,3,3-trimethylcyclohexyl)methyl)amino)propanenitrileC16H28N4
名称をさらに表示
3-[(3-{[(2-シアノエチル)アミノ]メチル}-3,5,5-トリメチルシクロヘキシル)アミノ]プロパンニトリル3-[[3-[[(2-シアノエチル)アミノ]メチル]-3,5,5-トリメチルシクロヘキシル]アミノ]プロパンニトリルBiscyanoethyl IPDAN,N'-biscyanoethylisophoronediamine
SCHEMBL5490313DTXSID70916987HEUAYLFWKXGPEA-UHFFFAOYSA-NMFCD115000333-[(3-{[(2-CYANOETHYL)AMINO]METHYL}-3,5,5-TRIMETHYLCYCLOHEXYL)AMINO]PROPANENITRILENS000643703-[[5-(2-cyanoethylamino)-1,3,3-trimethyl-cyclohexyl]methylamino]propanenitrile
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 71.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 7
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 397
実験および物理化学的性質
Physical DescriptionLiquid
物理化学的性質
- 沸点
- 444.6 · 444.6±30.0 °C(Predicted)
- 比重(密度)
- 0.99 · 0.99±0.1 g/cm3(Predicted)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 酸解離定数(Pka)
- 8.62 · 8.62±0.60(Predicted)
- 水溶解度
- 32 g/L · 32g/L at 20℃
- LogP
- 2 at · 2 at 23℃
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, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]- 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.
REACH registered substance: 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile (EC: 300-496-1)
Propanenitrile, 3-3-(2-cyanoethyl)aminomethyl-3,5,5-trimethylcyclohexylamino-: 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%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
U.S. Production2023: 1,000,000 - <2,500,000 lb
Industry UsesOther
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]-: ACTIVE
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