(dimethoxymethyl)benzene

• ChemBase编号: 52259
• 分子式: C9H12O2
• 平均质量: 152.19038
• 单一同位素质量: 152.08372962
• SMILES: C(c1ccccc1)(OC)OC
• Canonical SMILES: COC(c1ccccc1)OC
• InChI: InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
• InChIKey: HEVMDQBCAHEHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dimethoxymethyl)benzene
• IUPAC传统名: α,α-dimethoxytoluene
• 别名: 苯甲醛缩二甲醇; α,α-二甲氧基甲苯; 苯甲醛二甲缩醛; Benzaldehyde dimethyl acetal; Benzaldehyde dimethylacetal; (Dimethoxymethyl)benzene; α,α-Dimethoxytoluene; Benzaldehyde dimethyl acetal; (Dimethoxymethyl)benzene; alpha,alpha-Dimethoxytoluene

登记号

• CAS号: 1125-88-8
• EC号: 214-413-0
• MDL号: MFCD00008491
• Beilstein号: 2044501
• PubChem SID: 24847413; 162057022; 24863815; 24853541; 24900866
• PubChem CID: 62375
• FEMA编号: 2128
• 欧洲委员会编号: 37
• Flavis Number: 6.003

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1279252
• LogD (pH = 7.4): 2.1279252
• Log P: 2.1279252
• 摩尔折射率: 43.4062 cm^3
• 极化性: 17.225885 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 196°C; 196°C; 87-89 °C/18 mmHg(lit.); 87-89°C/18mm
• 闪点: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• 密度: 1.01; 1.014; 1.014 g/mL at 25 °C(lit.)
• 折射率: 1.4935; n20/D 1.493(lit.); n20/D 1.494
• 感官: floral; nutty

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• RTECS编号: CU5774000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 22-36/37/38
• 安全公开号: 23-24/25; 36
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H227; H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280F
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); 95%; 98%; 99%
• 级别: Kosher; NI; purum
• 线性分子式: C6H5CH(OCH3)2

详细说明

Sigma Aldrich - 381438

包装
100 mL in glass bottle

Sigma Aldrich - 226076

包装
100, 500 g in poly bottle
Application
构造硒羰基化合物的有效试剂。1

Sigma Aldrich - W212806

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 12025

Other Notes
有助于向糖类分子中引入 O-亚苄基基团的试剂1,2,3

参考文献

• Forms benzylidene derivatives with 1,2 and 1,3-diols, including carbohydrates, by acetal exchange: Carbohydr. Res., 21, 473 (1972); 44, 227 (1975); 137, 282 (1985); Chem. Lett., 335 (1989); J. Chem. Soc., Chem. Commun., 1304 (1992). The group can be cleaved by a variety of methods, including acid hydrolysis and catalytic hydrogenolysis.