5-amino-2,2-dimethylpentan-1-ol

• ChemBase编号: 18317
• 分子式: C7H17NO
• 平均质量: 131.21598
• 单一同位素质量: 131.13101417
• SMILES: C(CO)(CCCN)(C)C
• Canonical SMILES: NCCCC(CO)(C)C
• InChI: InChI=1S/C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3
• InChIKey: ZOOPONUAQQEUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2,2-dimethylpentan-1-ol
• IUPAC传统名: 5-amino-2,2-dimethylpentan-1-ol
• 别名: 5-氨基-2,2-二甲基戊醇; 5-Amino-2,2-dimethyl-pentan-1-ol; 2,2-DIMETHYL-5-AMINO-1-PENTANOL; 5-amino-2,2-dimethylpentan-1-ol; 2,2-Dimethyl-5-amino-1-pentanol; 5-Amino-2,2-dimethyl-1-pentanol; 5-Amino-2,2-dimethyl-1-pentyl alcohol; 5-Amino-2,2-dimethylpentanol; 5-Amino-2,2-dimethylpentanol 98%

登记号

• CAS号: 13532-77-9
• MDL号: MFCD00043626
• PubChem SID: 24882765; 160981624
• PubChem CID: 139489

理论计算性质

• Acid pKa: 17.999702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.574671
• LogD (pH = 7.4): -2.1545045
• Log P: 0.44930387
• 摩尔折射率: 39.1918 cm^3
• 极化性: 15.770842 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 108 °C; 226.4 °F
• 疏水性(logP): 0.263

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Air Sensitive
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36-43
• 安全公开号: 26-37/39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H317-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C7H17NO

详细说明

MP Biomedicals - 05224438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 636266

包装
5, 25 g in glass bottle
Application
Reactant for:
• Reductive amination with borohydride and borane reducing agents1
• Copper-catalyzed N- and O-arylation with aryl iodides2
• Preparation of N-(alkyl)arylamine derivatives via selective room-temperature carbon-nitrogen coupling reaction using copper iodide as catalyst and diketone as ligand3