1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one

• ChemBase编号: 85642
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: [N+](=O)(c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C(=O)C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
• InChIKey: WXCMHFPAUCOJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
• IUPAC传统名: musk ketone
• 别名: 4-叔丁基-2,6-二甲基-3,5-二硝基苯乙酮; 酮麝香; 麝香酮; 麝香酮; 酮麝香; 麝香酮 溶液; 2,6-DINITRO-3,5-DIMETHYL-4-ACETYL-tert-BUTYLBENZENE; 1-(4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; Ketone Moschus; Musk ketone; 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one; Musk ketone; Ketone Moschus; Musk ketone solution; MUSK KETONE

登记号

• CAS号: 81-14-1
• EC号: 200-835-2; 201-328-9
• MDL号: MFCD00024271
• Beilstein号: 2062638
• PubChem SID: 24902093; 162072758; 24870095; 24881948
• PubChem CID: 6669

理论计算性质

• Acid pKa: 15.833322
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9827607
• LogD (pH = 7.4): 3.9827607
• Log P: 3.9827607
• 摩尔折射率: 79.8585 cm^3
• 极化性: 28.700218 Å^3
• 极化表面积: 108.71 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

• 熔点: 134°C; 134-137 °C; 135-139 °C(lit.)
• 闪点: >168 °C; >334.4 °F; 2 °C; 35.6 °F

安全信息

• RTECS编号: KM5775841
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 40-50/53
• 安全公开号: 16-36/37; 36/37-46-60-61
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302-H312-H319-H332; H351-H410
• GHS警示性声明: P210-P280-P305 + P351 + P338; P273-P281-P501
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1648 3/PG 2
• 保存温度: 2-8°C

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (N)
• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard, for environmental analysis
• 生物来源: from synthetic
• 原产地: China origin
• 线性分子式: (CH3)3CC6(NO2)2(CH3)2COCH3
• Empirical Formula (Hill Notation): C14H18N2O5

详细说明

MP Biomedicals - 05206445

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210276

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W522902

包装
1 kg in poly bottle
5 kg in fiber drum
1 sample in glass bottle
10 kg in poly drum

Sigma Aldrich - 60720

包装
100 g in glass bottle