(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 140673
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: C[C@@]12CC[C@@H](C1)C([C@@H]2O)(C)C
• Canonical SMILES: O[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1
• InChIKey: IAIHUHQCLTYTSF-OYNCUSHFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• 别名: 葑醇; (+)-葑醇; (1R)-1,3,3-三甲基双环[2.2.1]庚-2-醇; 1,3,3-三甲基-2-降冰片烷醇; 小茴香醇; (1R)-endo-(+)-葑基醇; (+)-葑基醇; Fenchol; Fenchyl alcohol; (+)-Fenchol; (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol; 1,3,3-Trimethyl-2-norbornanol; Fenchyl alcohol; (1R)-endo-(+)-Fenchyl alcohol; (+)-Fenchol

登记号

• CAS号: 1632-73-1; 2217-02-9
• EC号: 216-639-5
• MDL号: MFCD00003760
• Beilstein号: 2038082
• PubChem SID: 24851760; 24869923; 162234914; 24869922
• PubChem CID: 6997371
• FEMA编号: 2480

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1453652
• LogD (pH = 7.4): 2.1453652
• Log P: 2.1453652
• 摩尔折射率: 45.1603 cm^3
• 极化性: 18.31186 Å^3
• 极化表面积: 20.23 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

• 熔点: 37-41 °C; 39.0-45.0 °C(lit.); 39-45 °C(lit.); 43-46 °C
• 沸点: 201-202 °C(lit.)
• 闪点: 165.2 °F; 74 °C
• 比旋光度: [α]20/D +10.0±1°, c = 10% in ethanol; [α]20/D +11.0±0.5°, c = 10% in ethanol

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1325
• 德国WGK号: 2; 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

产品相关信息

• 纯度: ≥96%; ≥96.0% (sum of enantiomers, GC); ≥99.0% (sum of enantiomers, GC); 96%
• 级别: analytical standard, for terpene analysis; Kosher; purum
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

详细说明

Sigma Aldrich - W248010

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 196444

包装
100 g in glass bottle

Sigma Aldrich - 46198

Other Notes
手性结构单元1,2