Tetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-DL-aspartate
基本情報
- CAS
136210-30-5- 標準SMILES
CCOC(=O)C[C@H](NC1CCC(CC2CCC(N[C@@H](CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC- InChIKey
VLJCQQPKCXJKKM-BNNJRXDXSA-N- 分子式
- C29H50N2O8
- 平均分子量
- 554.7 g/mol
- 単同位体質量
- 554.35671656
名称と識別子
- 優先名称
- Tetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-DL-aspartate
- IUPAC
- diethyl (2S)-2-[[4-[[4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
- 英語名
- Aspartic acid, N,N-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester
- 分子式
- C29H50N2O8
- 分子量
- 554.72
名称と別名
tetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-DL-aspartateAspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl esterRefChem:896981429-270-1Desmophen LS 2973Desmophen XP 7068EC 429-270-1SCHEMBL22206297Polyaspartic Ester ResinTetraethyl N,N'-(methylenedi-4,1-cyclohexanediyl)bis(aspartate)N,N'-(Methylenedi-4,1-cyclohexanediyl)bisaspartic acid tetraethyl estertetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-.sc.dl.sc.-aspartate
名称をさらに表示
Aspartic acid, N,N-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl esterAspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, 1,1',4,4'-tetraethyl ester136210-30-5 Aspartic acid, N,N-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl esterdiethyl (2S)-2-[[4-[[4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
データベース識別子
- CAS
136210-30-5- PubChem CID
- 44145393
- EC Number
- 429-270-1
- Nikkaji
- J1.943.281E
物性
構造計算による物性
- XLogP
- 5.1
- 極性表面積
- 129 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 10
- 回転可能結合数
- 20
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 698
物理化学的性質
- 沸点
- 622.9 · 622.9±55.0 °C(Predicted)
- 比重(密度)
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- 蒸気圧
- 0.002 Pa · 0.002Pa at 20℃
- 酸解離定数(Pka)
- 7.32 · 7.32±0.40(Predicted)
- 水溶解度
- 100 mg/L · 100mg/L at 20℃
- LogP
- 5.16 at · 5.16 at 20℃
- EPAの化学物質情報
- Aspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester (136210-30-5)
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 160 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
危険有害性情報
Regulatory Information
Chemical: Aspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester
REACH registered substance: tetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-DL-aspartate (EC: 429-270-1)
Aspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester: 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 Categories
Skin Sens. 1 (100%)
Skin sensitisation - category 1
安全データ
- tsca
- TSCA listed
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