4-(3,6-dimethylheptan-3-yl)phenol

• ChemBase编号: 156967
• 分子式: C15H24O
• 平均质量: 220.35046
• 单一同位素质量: 220.18271539
• SMILES: CCC(C)(CCC(C)C)c1ccc(cc1)O
• Canonical SMILES: CCC(c1ccc(cc1)O)(CCC(C)C)C
• InChI: InChI=1S/C15H24O/c1-5-15(4,11-10-12(2)3)13-6-8-14(16)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3
• InChIKey: BGLUSMSXKMBLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylheptan-3-yl)phenol
• IUPAC传统名: 4-(3,6-dimethylheptan-3-yl)phenol
• 别名: 3,6,3-壬基酚; 4-(1-乙基-1,4-二甲基戊基)苯酚; 4-(3,6-二甲基-3-庚基)苯酚; 363-NP; 3,6,3-Nonylphenol; 4-(1-Ethyl-1,4-dimethylpentyl)phenol; 4-(3,6-Dimethyl-3-heptyl)phenol

登记号

• MDL号: MFCD11870116
• Beilstein号: 9048187
• PubChem SID: 162251104
• PubChem CID: 11321982

理论计算性质

• Acid pKa: 10.220889
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.280022
• LogD (pH = 7.4): 5.279379
• Log P: 5.2800307
• 摩尔折射率: 69.6574 cm^3
• 极化性: 27.47258 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 63-22-34-50/53-62
• 安全公开号: 26-36/37/39-45-46-60-61
• GHS危险品标识: GHS05; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H314-H361-H410
• GHS警示性声明: P273-P280-P305 + P351 + P338-P310-P501
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: -20°C

产品相关信息

• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15H24O