3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine

• ChemBase编号: 146819
• 分子式: C10H22N2
• 平均质量: 170.29508
• 单一同位素质量: 170.17829871
• SMILES: CC1(CC(CC(C1)(C)CN)N)C
• Canonical SMILES: NCC1(C)CC(N)CC(C1)(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
• InChIKey: RNLHGQLZWXBQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine
• IUPAC传统名: isophorone diamine
• 别名: 异佛尔酮二胺; 5-氨基-1,3,3-三甲基环己甲胺，顺式和反式的混合物; 5-氨基-1,3,3-三甲基环己甲胺; 3-氨甲基-3,5,5-三甲基环己胺; Isophorone diamine; 5-Amino-1,3,3-trimethylcyclohexanemethylamine, mixture of cis and trans; IPDA; 5-Amino-1,3,3-trimethyl-cyclohexanemethylamine; Isophorone-diamine; 3-Aminomethyl-3,5,5-trimethylcyclohexylamine; 1,2-Benzenedicarboxylic Acid-d4 1-(3-Methylbutyl) 2-pentyl Ester; 1,2-Benzenedicarboxylic Acid-d4 3-Methylbutyl Pentyl Ester; Isopentyl Pentyl Phthalate-d4; 3-(Aminomethyl)-3,5,5-trimethylcyclohexanamine

登记号

• CAS号: 2855-13-2
• EC号: 220-666-8
• MDL号: MFCD00019397
• Beilstein号: 2827545
• PubChem SID: 162241011; 24847362
• PubChem CID: 17857

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -5.082209
• LogD (pH = 7.4): -4.158641
• Log P: 0.96029115
• 摩尔折射率: 52.4126 cm^3
• 极化性: 21.50448 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 10 °C(lit.)
• 沸点: 247 °C(lit.)
• 闪点: 110 °C; 230 °F
• 密度: 0.922 g/mL at 25 °C(lit.); 0.924 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.488(lit.); n20/D 1.490

安全信息

• RTECS编号: GV5020833
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2289
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 21/22-34-43-52/53
• 安全公开号: 26-36/37/39-45-61
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H312-H314-H317-H412
• GHS警示性声明: P273-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2289 8/PG 3

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); 95+%
• 级别: puriss.
• 线性分子式: H2NC6H7(CH3)3CH2NH2
• Empirical Formula (Hill Notation): C10H22N2

详细说明

Sigma Aldrich - 118184

包装
1 L in glass bottle
250 mL in glass bottle

Toronto Research Chemicals - I821932

Labelled Isopentyl Pentyl Phthalate (I821930). One of the several phthalate esters which showed clear fetotoxicity, embryolethality and teratogenicity.