3,8-dimethyl-5-(propan-2-yl)azulene-1-carbaldehyde

• ChemBase编号: 86179
• 分子式: C16H18O
• 平均质量: 226.31352
• 单一同位素质量: 226.1357652
• SMILES: O=Cc1cc(c2c1c(ccc(c2)C(C)C)C)C
• Canonical SMILES: O=Cc1cc(c2c1c(C)ccc(c2)C(C)C)C
• InChI: InChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3
• InChIKey: CDVRGGMPPUFSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8-dimethyl-5-(propan-2-yl)azulene-1-carbaldehyde
• IUPAC传统名: 5-isopropyl-3,8-dimethylazulene-1-carbaldehyde
• 别名: 3,8-Dimethyl-5-(prop-2-yl)azulene-1-carboxaldehyde; 1,4-Dimethyl-3-formyl-7-isopropylazulene; Guiazulene-1-carboxaldehyde; 3,8-Dimethyl-5-isopropylazulene-1-carboxaldehyde; 5-isopropyl-3,8-dimethylazulene-1-carbaldehyde

登记号

• CAS号: 3331-47-3
• MDL号: MFCD00275723
• PubChem SID: 162073295
• PubChem CID: 639851

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.947077
• LogD (pH = 7.4): 4.947077
• Log P: 4.947077
• 摩尔折射率: 73.3654 cm^3
• 极化性: 28.811052 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 83-86°C
• 疏水性(logP): 5.094

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon

产品相关信息

• 纯度: 95%