octadec-6-enoic acid

• ChemBase编号: 111101
• 分子式: C18H34O2
• 平均质量: 282.46136
• 单一同位素质量: 282.25588033
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)
• InChIKey: CNVZJPUDSLNTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: octadec-6-enoic acid
• IUPAC传统名: 6-octadecenoic acid
• 别名: PETROSELINIC ACID; cis-6-OCTADECENOIC ACID; 5-Heptadecylene-1-carboxylic acid; 6-Octadecylenic acid; cis-6-Octadecenoic acid; C18:1n-12; Petroselinic acid

登记号

• CAS号: 593-39-5
• EC号: 209-789-8
• MDL号: MFCD00046561
• PubChem SID: 162103021; 24898972
• PubChem CID: 5282754

理论计算性质

• Acid pKa: 4.8858213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.075634
• LogD (pH = 7.4): 4.308317
• Log P: 6.783798
• 摩尔折射率: 87.4022 cm^3
• 极化性: 34.16541 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white powder

安全信息

• 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: 26-36
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99%
• Empirical Formula (Hill Notation): C18H34O2

详细说明

MP Biomedicals - 05217741

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8750

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P8750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P8750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.