3,7,11-trimethyldodeca-2,6,10-trienal

• ChemBase编号: 107580
• 分子式: C15H24O
• 平均质量: 220.35046
• 单一同位素质量: 220.18271539
• SMILES: CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C
• Canonical SMILES: O=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: YHRUHBBTQZKMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7,11-trimethyldodeca-2,6,10-trienal
• IUPAC传统名: farnesal
• 别名: 3,7,11-三甲基-2,6,10-十二烷三烯醛; 金合欢醛; 3,7,11-Trimethyl-2,6,10-dodecatrienal; Farnesal, mixture of isomers; FARNESAL

登记号

• CAS号: 19317-11-4; 502-67-0
• EC号: 242-957-9
• MDL号: MFCD00038089
• Beilstein号: 1723427
• PubChem SID: 162095119; 24869915; 24901972
• PubChem CID: 5280598
• FEMA编号: 4019
• Flavis Number: 5.148

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3237557
• LogD (pH = 7.4): 4.3237557
• Log P: 4.3237557
• 摩尔折射率: 73.9267 cm^3
• 极化性: 27.764263 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 126-129 °C/3.5 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 0.909 g/mL at 25 °C(lit.)
• 折射率: n20/D >1.4920(lit.); n20/D 1.497

安全信息

• 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
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥85%; ≥85% (NMR)
• 级别: technical
• 杂质: ≤3% water
• Empirical Formula (Hill Notation): C15H24O

详细说明

Sigma Aldrich - W401900

包装
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W401900.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 46188

包装
1 mL in glass bottle