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

• ChemBase编号: 104195
• 分子式: C13H20O
• 平均质量: 192.2973
• 单一同位素质量: 192.15141526
• SMILES: CC(=O)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: CC(=O)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
• InChIKey: PSQYTAPXSHCGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; 4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
• IUPAC传统名: β-ionone; 4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
• 别名: 4-(2,6,6-三甲基-1-环己烯基)-3-丁烯-2-酮; β-紫罗兰酮; β-紫罗酮; beta-Ionone; 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; β-Ionone; β-IRISONE; (E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; (E)-β-Ionone; Ionone beta; trans-β-Ionone; β-Ionone; beta-Ionone; 4-[2,6,6-Trimethyl-1-cyclohexen-1-yl]-3-buten-2-one; β-IONONE

登记号

• CAS号: 14901-07-6; 79-77-6
• EC号: 201-224-3; 238-969-9
• MDL号: MFCD00001549
• Beilstein号: 1909544
• 默克索引号: 145056
• PubChem SID: 24895924; 162092449; 24901176; 24881042
• PubChem CID: 638014
• FEMA编号: 2595
• 欧洲委员会编号: 142
• Flavis Number: 7.008

理论计算性质

• Acid pKa: 19.705359
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2756236
• LogD (pH = 7.4): 3.2756236
• Log P: 3.2756236
• 摩尔折射率: 61.8221 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless to Pale Yellow Oil
• 熔点: -49°C
• 沸点: 126-128 °C/12 mmHg(lit.); 126-128°C @ 12 mm; 126-128°C/12mm
• 闪点: >113 °C; >235.4 °F; 112 °C; 112°C(233°F); 233.6 °F
• 密度: 0.943; 0.945 g/mL at 25 °C(lit.); 0.95 g/ml
• 折射率: 1.5200; n20/D 1.52(lit.); n20/D 1.521
• 感官: almond; balsam; berry; grape; jam; orange; floral; woody; fruity; peach; raspberry; rose; sweet; violet; vegetable; wine-like; minty

安全信息

• 保存条件: 2-8°C; Amber Vial, Refrigerator
• RTECS编号: EN0350000; EN0500000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3082
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 38-51/53; 51/53
• 安全公开号: 61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H303; H315; H411
• GHS警示性声明: P273; P312
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥85%; ≥95.0% (GC); ≥97%; 96%
• 级别: FG; Kosher; natural (US); NI; purum
• Empirical Formula (Hill Notation): C13H20O
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05211059

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05214875

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155072

(4-[2,6,6-Trimethyl-1-cyclohexen-1-yl]-3-buten-2-one) 1 ml = approx. 0.95 g

Sigma Aldrich - I12603

包装
100 g in glass bottle

Sigma Aldrich - W259500

Biochem/physiol Actions
1-20ppm 时的味道
Other Notes
天然存在：烟草、葡萄、葡萄白兰地、橙汁、木瓜、桃子、悬钩子、烤杏仁、茶叶和留兰香。
包装
1 kg in glass bottle
1 sample in glass bottle
10, 20 kg in poly drum

Sigma Aldrich - W259525

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

Toronto Research Chemicals - I731280

An aroma compound commonly found in essential oils such as rose oil. It is an important fragrance chemical used in perfumery. β-Ionone is effective in the chemoprevention of rat mammary carcinogenesis.

参考文献

• Bondar, C. et al.: Cosm. Toil., 122, 73 (2007)
• Yu, S. et al.: J. Agric. Food Chem., 43, 2144 (2007)
• Zhou, R. et al.: Jing. Huag., 28, 253 (2007)