(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

• ChemBase编号: 109829
• 分子式: C15H24
• 平均质量: 204.35106
• 单一同位素质量: 204.18780077
• SMILES: CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
• Canonical SMILES: CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/t13-,14-/m1/s1
• InChIKey: NPNUFJAVOOONJE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
• IUPAC传统名: (1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; isocaryophyllene
• 别名: (1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一-4-烯; (-)-异丁香烯; (-)-反式石竹烯; 反式-(1R,9S)-8-亚甲基-4,11,11-三甲基双环[7.2.0]十一碳-4-烯; β-石竹烯; β-石竹烯; 反式-(1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一烷-4-烯; (-)-反式石竹烯; β-CARYOPHYLLENE, TECH; (1R,9S)-8-Methylen-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; (-)-Isocaryophyllene; (-)-trans-Caryophyllene; trans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; β-Caryophyllene; β-Caryophyllenetrans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; Caryophyllene; (-)-trans-Caryophyllene

登记号

• CAS号: 87-44-5; 118-65-0
• EC号: 204-267-6; 201-746-1
• MDL号: MFCD00135860; MFCD00075925
• Beilstein号: 2044564; 2326962
• PubChem SID: 162090499; 24900952; 24893184; 24881170
• PubChem CID: 5281515; 5281522
• CHEBI ID: 10357
• CHEMBL: 445740
• Chemspider ID: 4444848
• FEMA编号: 2252
• 美国药典/FDA物质标识码: BHW853AU9H
• 维基百科标题: Caryophyllene
• 欧洲委员会编号: 2618
• Flavis Number: 1.007

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.5193095
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193095
• 摩尔折射率: 67.4524 cm^3
• 极化性: 26.500362 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 129-130 °C/14 mmHg(lit.); 262-264 °C(lit.); 262-264 °F; 129-130 °C (14 mm Hg); 271-273 °C(lit.)
• 闪点: 102 °C; 204.8 °F; 215 °F; 96 °C
• 密度: 0.893 g/mL at 20 °C(lit.); 0.901 g/mL at 25 °C(lit.); 0.902 g/mL at 20 °C(lit.); 0.9052 g/cm^3
• 折射率: n20/D 1.496; n20/D 1.497(lit.); n20/D 1.5(lit.)
• 比旋光度: [α]20/D -27±2°, neat; [α]23/D -7.5°, neat
• 感官: woody; spicy

安全信息

• RTECS编号: DT8400000
• 德国WGK号: 1; 3
• 安全公开号: 23-24/25
• 个人保护装置: Eyeshields, Gloves
• 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: ≥80%; ≥98.0% (sum of enantiomers, GC)
• 级别: Halal; purum
• Empirical Formula (Hill Notation): C15H24

详细说明

MP Biomedicals - 05212731

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W225207

包装
1 kg in glass bottle
玻璃瓶包装
1 sample in glass bottle
9, 20 kg in comp drum