3-methyl-1H-indole

• ChemBase编号: 70465
• 分子式: C9H9N
• 平均质量: 131.17446
• 单一同位素质量: 131.07349929
• SMILES: [nH]1cc(c2ccccc12)C
• Canonical SMILES: Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
• InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1H-indole
• IUPAC传统名: tryptophan side-chain; scatole
• 别名: 3-甲基吲哚; 粪臭素; 3-甲基吲哚; 3-Methylindole; 3-Methylindole; Skatole; 3-Methyl-1H-indole; 3-Methylindole; Skatole; β-Methylindole; Scatole; Skatol; NSC 122024

登记号

• CAS号: 83-34-1
• EC号: 201-471-7
• MDL号: MFCD00005627
• Beilstein号: 111296
• PubChem SID: 162036181; 24901433; 24896981
• PubChem CID: 6736
• FEMA编号: 3019
• 欧洲委员会编号: 493
• Flavis Number: 14.004

理论计算性质

• Acid pKa: 17.483128
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• 摩尔折射率: 42.1857 cm^3
• 极化性: 17.426254 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 92-97 °C(lit.); 95-96 °C; 95-96°C
• 沸点: 265-266 °C(lit.); 265-266°C @ 755 mm
• 闪点: 132 °C; 269.6 °F
• 感官: jasmine; animal

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: NM0350000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• 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: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ~99%; ≥98%; 95+%; 98%
• 级别: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H9N

详细说明

MP Biomedicals - 05213502

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151658

Crystalline
Purity: ~99%

Sigma Aldrich - M51458

包装
5, 25, 100 g in poly bottle

Sigma Aldrich - W301912

包装
1 kg in poly bottle
1 sample in glass bottle
100, 500 g in poly bottle
5 kg in poly drum

Sigma Aldrich - W301906

包装
包装在玻璃瓶中

Toronto Research Chemicals - M313470

A naturally abundant pneumotoxin, found primarily in mammalian feces providing its strong fecal odor. In lower concentrations however, the compound has a pleasent aroma, giving orange blossoms and jasmine their pleasing scent. It is often a component of

参考文献

• Sollner, K., et al.: J. Agric. Food Chem.,
• Nakashima, T., et al.: Biol. Pharm. Bull., 32, 832 (2009)
• Xu, H., et al.: Chem. Pharm. Bull., 57, 321 (2009)
• Bodoor, K., et al.: J. Med. Chem., 52, 3753 (2009)
• Naskar, S., et al.: J. Chem. Res., 3, 174 (2009)