(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

• ChemBase编号: 150155
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: CC([C@@]12O[C@@](CC1)(CC2)C)C
• Canonical SMILES: CC([C@]12CC[C@@](O2)(CC1)C)C
• InChI: InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+
• InChIKey: RFFOTVCVTJUTAD-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
• IUPAC传统名: (1s,4s)-1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane
• 别名: 1-甲基-4-(1-甲乙基)-7-氧杂二环[2.2.1]庚烷; 1,4-桉叶素; 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane; 1,4-Cineole

登记号

• CAS号: 470-67-7
• EC号: 207-428-9
• MDL号: MFCD00209502
• Beilstein号: 104974
• PubChem SID: 24901835; 24856553; 24856555; 162244316
• PubChem CID: 10106
• FEMA编号: 3658
• 欧洲委员会编号: 11225
• Flavis Number: 3.007

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.504327
• LogD (pH = 7.4): 2.504327
• Log P: 2.504327
• 摩尔折射率: 45.7069 cm^3
• 极化性: 18.385763 Å^3
• 极化表面积: 9.23 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

• 熔点: -46 °C(lit.)
• 沸点: 65 °C/16 mmHg(lit.)
• 闪点: 116.6 °F; 47 °C
• 密度: 0.887 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.445; n20/D 1.445(lit.); n20/D 1.452
• 感官: spicy; vanilla

安全信息

• RTECS编号: OS9274000
• 联合国危险货物编号: 1993
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥85% (GC); ≥98.5% (GC)
• 级别: analytical standard, for terpene analysis; FG; Halal; NI; technical
• 主要成分: 1,4-cineol, ~75%; 1,8-cineol, ~15%
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

详细说明

Sigma Aldrich - 27395

包装
50 mL in glass bottle

Sigma Aldrich - W365807

包装
1 kg in aluminum bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum