2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

• ChemBase编号: 151257
• 分子式: C10H16O
• 平均质量: 152.23344
• 单一同位素质量: 152.12011513
• SMILES: CC1=C(C(CCC1)(C)C)C=O
• Canonical SMILES: O=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
• InChIKey: MOQGCGNUWBPGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
• IUPAC传统名: β-cyclocitral
• 别名: 2,6,6-三甲基-1-环己烯-1-羧醛; β-环柠檬醛; ±-环柠檬醛; 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde; β-Cyclocitral; beta-Cyclocitral; Pentadeuterio-β-cyclocitral; 1-Formyl-2,6,6-trimethyl-1-cyclohexene; 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde; β-Cyclocitral, Technical Grade

登记号

• CAS号: 432-25-7
• EC号: 207-081-3
• MDL号: MFCD00079078
• PubChem SID: 24901823; 162245413
• PubChem CID: 9895
• FEMA编号: 3639
• 欧洲委员会编号: 10326
• Flavis Number: 5.121

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4123554
• LogD (pH = 7.4): 2.4123554
• Log P: 2.4123554
• 摩尔折射率: 47.1021 cm^3
• 极化性: 18.259748 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil
• 沸点: 62-63 °C/3 mmHg(lit.); 62-63°C/3mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 0.943 g/mL at 25 °C(lit.); 0.944
• 折射率: 1.4980; n20/D 1.497(lit.)
• 感官: minty; green; fruity

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere
• 保存注意事项: Air Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥90%; 90+%
• 级别: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H16O

详细说明

Sigma Aldrich - W363928

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle