4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

• ChemBase编号: 104194
• 分子式: C13H20O
• 平均质量: 192.2973
• 单一同位素质量: 192.15141526
• SMILES: CC(=O)/C=C/C1C(=CCCC1(C)C)C
• Canonical SMILES: CC(=O)/C=C/C1C(=CCCC1(C)C)C
• InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3
• InChIKey: UZFLPKAIBPNNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
• IUPAC传统名: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; α-ionone
• 别名: 4-(2,6,6-三甲基-2-环己烯基)-3-丁烯-2-酮; α-紫罗兰酮; α-紫罗酮; 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one; α-Ionone; alpha-Ionone; α-IONONE; alpha-Ionone; 4-(2,6,6-TriMethylcyclohex-2-en-1-yl)but-3-en-2-one; (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)3-buten-2-one; (5E)-Ionone; (E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one; (E)-α-Ionone; (±)-trans-α-Ionone; (±)-α-Ionone; trans-α-Ionone; α-Cyclocitrylideneacetone; α-Ionone

登记号

• CAS号: 127-41-3
• EC号: 204-841-6
• MDL号: MFCD00001565
• Beilstein号: 2046084; 3197885
• 默克索引号: 145056
• PubChem SID: 162091621; 24895922; 24901175; 24901174; 24881041
• PubChem CID: 5282108
• FEMA编号: 2594
• 欧洲委员会编号: 141
• Flavis Number: 7.007

理论计算性质

• Acid pKa: 19.83043
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3192816
• LogD (pH = 7.4): 3.3192816
• Log P: 3.3192816
• 摩尔折射率: 62.0887 cm^3
• 极化性: 23.56227 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

• 沸点: 237°C; 259-263 °C(lit.)
• 闪点: 117°C(243°F); 118 °C; 244.4 °F
• 密度: 0.93 g/ml; 0.93 g/mL at 25 °C(lit.); 0.931
• 折射率: 1.4980; n20/D 1.498(lit.); n20/D 1.500
• 感官: berry; cherry; woody; raspberry; violet

安全信息

• RTECS编号: EN0525000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 42
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H303; H334
• GHS警示性声明: P261-P342 + P311; P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥90%; ≥90%; ≥90% (GC); 90%; 90+%; 97%
• 级别: FG; Halal; Kosher; natural (US); technical; technical grade
• 简要说明: Isomers
• 杂质: <10% β-ionone
• Empirical Formula (Hill Notation): C13H20O
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05221603

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155071

Purity: ≥90% 1 ml = approx. 0.93 g

Sigma Aldrich - W259403

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - I12409

包装
100 g in glass bottle

Sigma Aldrich - W259411

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

Toronto Research Chemicals - I731275

An aroma compound commonly found in essential oils such as rose oil. It is a degradation products of caratenoids produced by caratenoid cleavage dioxygenases (CCD).

参考文献

• Susanne, B. et al.: J. Exp. Botany, 61, 2967 (2010)
• Hu, H. et al.: Arch. Pham. res., 32, 699 (2010)