2-(benzyloxy)acetaldehyde

• ChemBase编号: 88920
• 分子式: C9H10O2
• 平均质量: 150.1745
• 单一同位素质量: 150.06807956
• SMILES: O(Cc1ccccc1)CC=O
• Canonical SMILES: O=CCOCc1ccccc1
• InChI: InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
• InChIKey: NFNOAHXEQXMCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)acetaldehyde
• IUPAC传统名: 2-(benzyloxy)acetaldehyde
• 别名: 苄氧基乙醛; Benzyloxyacetaldehyde; alpha-(2-Oxoethoxy)toluene; (Benzyloxy)acetaldehyde; 2-(Benzyloxy)acetaldehyde; 2-(Phenylmethoxy)acetaldehyde; α-(Benzyloxy)acetaldehyde; (Benzyloxy)acetaldehyde; 2-(Benzyloxy)ethanal; (Phenylmethoxy)acetaldehyde

登记号

• CAS号: 60656-87-3
• EC号: 262-349-7
• MDL号: MFCD00191779
• PubChem SID: 162075816; 24863874
• PubChem CID: 108989

理论计算性质

• Acid pKa: 17.937931
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1683896
• LogD (pH = 7.4): 1.1683896
• Log P: 1.1683896
• 摩尔折射率: 42.7843 cm^3
• 极化性: 16.609926 Å^3
• 极化表面积: 26.3 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless Oil
• 沸点: 118-120 °C/13 mmHg(lit.); 118-120°C/13mm
• 闪点: 113 °C; 113°C; 235.4 °F
• 密度: 1.069; 1.069 g/mL at 25 °C(lit.)
• 折射率: 1.518; n20/D 1.518(lit.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Store under Argon/Keep Cold
• 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: 26-37/39
• 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: 95+%; 97%
• 其他组分: 0.5% hydroquinone as stabilizer
• 线性分子式: C6H5CH2OCH2CHO

详细说明

Sigma Aldrich - 382183

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B285835

Acceptor; engineering of 2-deoxyribose 5-phosphate aldolase variants for enzymic preparation of β-ketols.

参考文献

• Ogawa, H., et al.: J. Biochem., 90, 381 (1981)
• Ogawa, H., et al.: Int. J. Biochem. Cell Biol., 32, 289 (2000).