(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

• ChemBase编号: 134476
• 分子式: C10H14O
• 平均质量: 150.21756
• 单一同位素质量: 150.10446507
• SMILES: CC(=C)[C@@H]1CCC(=CC1)C=O
• Canonical SMILES: O=CC1=CC[C@@H](CC1)C(=C)C
• InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1
• InChIKey: RUMOYJJNUMEFDD-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
• IUPAC传统名: (4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
• 别名: (R)-1,8-对孟二烯-7-醛; (R)-4-异丙烯基环己-1-烯-1-醛; (+)-紫苏醛; (4R)-4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; (+)-Perillaldehyde; (R)-(+)-Perillaldehyde; (R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde; (R)-Perillaldehyde; (R)-p-Mentha-1,8-dien-7-al; (R)-4-Isopropenylcyclohexene-1-carboxaldehyde; (+)-Perillaaldehyde

登记号

• CAS号: 5503-12-8
• MDL号: MFCD00067159
• Beilstein号: 2413108
• PubChem SID: 24887183; 162228752
• PubChem CID: 1548901

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.252889
• LogD (pH = 7.4): 2.252889
• Log P: 2.252889
• 摩尔折射率: 47.2721 cm^3
• 极化性: 18.023672 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether
• 外观: Pale Yellow Oil
• 密度: 0.966 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.505
• 比旋光度: [α]20/D +136.0±2°, c = 10% in ethanol

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC)
• 光学纯度: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C10H14O

详细说明

Sigma Aldrich - 77301

Other Notes
可作为手性结构单元的高纯 (+)-紫苏醛1,2,3

Toronto Research Chemicals - P287400

An additive which contributes spiciness to foods. This compound is also often used as a regent in the preparation of its reduced alcohol, a compound commonly used in perfumery.

参考文献

• Hardcastle, I., et al.: Biochem. Pharmacol., 57, 801 (1999)
• Mookdasanit, J., et al.: Food Sci. Technol. Res., 8, 367 (1999)
• Jang, Y., et al.: J. Agric. Food Chem., 53, 7892 (1999)