2,2-dimethylpentanoic acid

• ChemBase编号: 109230
• 分子式: C7H14O2
• 平均质量: 130.18486
• 单一同位素质量: 130.09937969
• SMILES: CCCC(C)(C)C(=O)O
• Canonical SMILES: CCCC(C(=O)O)(C)C
• InChI: InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
• InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpentanoic acid
• IUPAC传统名: 2,2-dimethylvaleric acid
• 别名: 2,2-二甲基正戊酸; 2,2-二甲基戊酸; α,α-DIMETHYL-n-VALERIC ACID; Neoheptanoic acid; 2,2-Dimethylpentanoic acid; 2,2-Dimethylvaleric acid; 2,2-DiMethylpentanoic acid

登记号

• CAS号: 1185-39-3
• EC号: 214-682-4
• MDL号: MFCD00021686
• Beilstein号: 1747703
• PubChem SID: 24866146; 162094999
• PubChem CID: 14455

理论计算性质

• Acid pKa: 5.0584483
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.890023
• LogD (pH = 7.4): 0.14910182
• Log P: 2.465328
• 摩尔折射率: 35.5481 cm^3
• 极化性: 14.140562 Å^3
• 极化表面积: 37.3 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

• 密度: 0.918 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.422

安全信息

• RTECS编号: YV6487500
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

产品相关信息

• 纯度: ≥97.0%; 97%
• 线性分子式: CH3CH2CH2C(CH3)2COOH

详细说明

MP Biomedicals - 05210288

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 41740

包装
5 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 41740.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.