(1aS,1bR,2R,4aS,7aR)-1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene

• ChemBase编号: 157919
• 分子式: C15H24
• 平均质量: 204.35106
• 单一同位素质量: 204.18780077
• SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C
• Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: ITYNGVSTWVVPIC-DHGKCCLASA-N

名称和登记号

名称

• IUPAC标准名: (1aS,1bR,2R,4aS,7aR)-1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene
• IUPAC传统名: (1aS,1bR,2R,4aS,7aR)-1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene
• 别名: (-)-allo-Aromadendrene; (-)-Alloaromadendrene

登记号

• CAS号: 25246-27-9
• MDL号: MFCD16652612
• Beilstein号: 2357213
• PubChem SID: 162252055; 24845865
• PubChem CID: 10899740

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.146064
• LogD (pH = 7.4): 4.146064
• Log P: 4.146064
• 摩尔折射率: 64.6954 cm^3
• 极化性: 25.986029 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: 265-267 °C(lit.)
• 闪点: 120 °C; 248 °F
• 密度: 0.923 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.501
• 比旋光度: [α]20/D -33±1°, neat

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

详细说明

Sigma Aldrich - 05680

Application
Alloaromadendrene can be used to study chiral building blocks, complex molecules, chemical syntheses and asymmetric syntheses. Alloaromadendrene has been used to apply headspace solid-phase microextraction (HS-SPME) coupled with GC/FID and GC/MS to the analysis of the volatile fraction of an Ephedra species. Alloaromadendrene has also been used to examine the temporal changes of methyl eugenol metabolites in Bactrocera correcta (guava fruit fly) male rectal glands.