[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine

• ChemBase编号: 108315
• 分子式: C20H31N
• 平均质量: 285.46684
• 单一同位素质量: 285.24565
• SMILES: CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1
• Canonical SMILES: NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1
• InChIKey: JVVXZOOGOGPDRZ-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine
• IUPAC传统名: [(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
• 别名: 1,4a-二甲基-7-异丙基-1,2,3,4,4a,9,10,10a-八氢-1-菲甲胺; 脱氢枞胺; 1,4a-Dimethyl-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine; (+)-Dehydroabietylamine; DEHYDROABIETYLAMINE

登记号

• CAS号: 1446-61-3
• EC号: 215-899-7
• MDL号: MFCD00213430
• Beilstein号: 3084620
• PubChem SID: 24846693; 162093954
• PubChem CID: 62034

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.154397
• LogD (pH = 7.4): 2.7766933
• Log P: 5.1694193
• 摩尔折射率: 91.159 cm^3
• 极化性: 36.02397 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 113 °C; 235.4 °F
• 折射率: n20/D 1.546(lit.)
• 比旋光度: [α]20/D +41±2°, c = 1% in ethanol; [α]20/D +56.1°, c = 2.4 in pyridine

安全信息

• RTECS编号: TP8701000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ~60% (GC); 60%
• 级别: technical; technical grade
• 主要成分: high molecular weight primary amines, 90%
• Empirical Formula (Hill Notation): C20H31N

详细说明

MP Biomedicals - 05206899

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 105198

包装
100 g in glass bottle

Sigma Aldrich - 30752

Other Notes
用于拆分酸的碱1,2