(2E)-3,7-dimethylocta-2,6-dienal

• ChemBase编号: 103126
• 分子式: C10H16O
• 平均质量: 152.23344
• 单一同位素质量: 152.12011513
• SMILES: CC(=CCC/C(=C/C=O)/C)C
• Canonical SMILES: O=C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
• InChIKey: WTEVQBCEXWBHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3,7-dimethylocta-2,6-dienal; 3,7-dimethylocta-2,6-dienal
• IUPAC传统名: α-citral; 3,7-dimethyl-2,6-octadienal
• 别名: 3,7-二甲基-2,6-辛二烯醛; 香叶醛和橙花醛混合物; 柠檬醛; 柠檬醛, 顺式 + 反式; Geranial and neral mixture; Citral; citral; geranial; neral; geranialdehyde; (E)-3,7-dimethylocta-2,6-dienal; Citral, cis + trans; 3,7-Dimethyl-2,6-octadienal; CITRAL; 3,7-Dimethylocta-2,6-dienal

登记号

• CAS号: 5392-40-5
• EC号: 226-394-6
• MDL号: MFCD00006997
• Beilstein号: 1721871
• 默克索引号: 142322
• PubChem SID: 24893046; 24856588; 162103113; 24900989; 24900965
• PubChem CID: 638011
• CHEBI ID: 16980
• CHEMBL: 1080997
• Chemspider ID: 553578
• FEMA编号: 2303
• KEGG ID: C01499
• 美国药典/FDA物质标识码: T7EU0O9VPP
• 维基百科标题: Citral
• 欧洲委员会编号: 109; 109c
• Flavis Number: 5.02

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6640415
• LogD (pH = 7.4): 2.6640415
• Log P: 2.6640415
• 摩尔折射率: 50.1241 cm^3
• 极化性: 18.762976 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: colorless to light yellow; Pale yellow liquid
• 熔点: < -20 °C; <-10°C; <-20°C
• 沸点: 225 °C at 1013 hPa; 228-229°C; 229 °C(lit.); 229°C
• 闪点: 203 °F; 91 °C; 95 °C; 98 °C (DIN 51758); 98°C(208°F)
• 自燃点: 225 °C (DIN 51794)
• 密度: .88 - .9 g/cm^3 at 20 °C; 0.888; 0.888 g/mL at 25 °C(lit.); 0.893 g/cm3
• 折射率: 1.4880; n20/D 1.488; n20/D 1.488(lit.)
• 蒸汽压: < 1 hPa at 50 °C; 0.2 mmHg ( 200 °C)
• 蒸汽密度: 5 (vs air)
• 气味: Lemon like
• 感官: lemon

安全信息

• 保存条件: 2-8°C
• RTECS编号: RG5075000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 联合国危险货物包装类别(PG): None
• 澳大利亚Hazchem: 3WE
• 危险公开号: 38-43; R:38-43; R36, R37, R38
• 安全公开号: 24/25-37; S:37-24/25
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• NFPA704:
  

  1

  0

  0
• GHS危险声明: H315-H317
• GHS警示性声明: P261-P280-P302+P352-P321-P362-P501A; P280
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

药理学性质

• 相关基因信息: human ... CYP1A2(1544)
• 过敏源: no known allergens

产品相关信息

• 纯度: ~95%; ≥95%; ≥95.0% (GC); ≥96%; 95%; 95+%
• 级别: FG; Halal; Kosher; natural; NI; purum
• 简要说明: Isomers
• 生物来源: from Litsea cubeba Pers.
• 线性分子式: (CH3)2C=CHCH2CH2C(CH3)=CHCHO
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05209118

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150697

Purity: ~95%
Mixture of cis- and trans-isomers
1 ml = approx. 0.89 g

InterBioScreen - BB_NC-0163

E-isomer

Sigma Aldrich - W230308

包装
1 kg in glass bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - W230316

包装
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum
Preparation Note
提取方法：从树木果实中蒸馏。

Sigma Aldrich - C83007

包装
5, 100, 500 mL in glass bottle

参考文献

• Catalytic transfer hydrogenation using Ammonium formate, A10699 in combination with palladium on carbon results in regioselective reduction of the ɑ? olefinic bond: Tetrahedron Lett., 35, 8649 (1994).