(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 146255
• 分子式: C10H16O
• 平均质量: 152.23344
• 单一同位素质量: 152.12011513
• SMILES: C[C@@]12CC[C@@H](C1(C)C)CC2=O
• Canonical SMILES: O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
• InChIKey: DSSYKIVIOFKYAU-XCBNKYQSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: D-camphor
• 别名: D-樟脑; 1,7,7-三甲基二环[2.2.1]庚烷-2-酮; (±)-樟脑; (+)-樟脑; (1R)-1,7,7-三甲基二环[2.2.1]庚烷-2-酮; (1R)-(+)-樟脑; (1R)-(+)-樟脑; (+)-樟脑; (±)-樟脑; 樟脑; 2-Bornanone; 2-Camphanone; D-Camphor; 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one; (±)-Camphor; (+)-Camphor; (1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one; (1R)-(+)-Camphor; (1R)-(+)-Camphor; (+)-Camphor; (±)-Camphor; Camphor; D-(+)-Camphor

登记号

• CAS号: 464-49-3; 76-22-2
• EC号: 200-945-0; 207-355-2
• MDL号: MFCD00074738; MFCD00064149
• Beilstein号: 2042745; 1907611
• PubChem SID: 24852761; 162240454; 24848879; 24852306; 24902109; 24900942; 24888438
• PubChem CID: 159055
• FEMA编号: 2230
• 欧洲委员会编号: 140
• Flavis Number: 7.215

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5529857
• LogD (pH = 7.4): 2.5529857
• Log P: 2.5529857
• 摩尔折射率: 44.492 cm^3
• 极化性: 17.763361 Å^3
• 极化表面积: 17.07 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: 172-180 °C; 175-177 °C(lit.); 176-180 °C; 178-182 °C(lit.); 179-181 °C(lit.)
• 沸点: 204 °C(lit.)
• 闪点: 147.2 °F; 64 °C
• 自燃点: 870 °F
• 蒸汽压: 4 mmHg ( 70 °C)
• 蒸汽密度: 5.2 (vs air); 5.24 (vs air)
• 比旋光度: [α]20/D +0.15 to -0.15°, c = 2% in ethanol; [α]20/D +42.5±2.5°, c = 10% in ethanol; [α]25/D +44.1°, c = 10 in ethanol; [α]25/D +44°, c = 10 in ethanol
• 感官: medicinal; woody; vanilla

安全信息

• RTECS编号: EX1225000; EX1260000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2717
• 德国WGK号: 1
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 11-22-36/37/38
• 安全公开号: 16-26
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• 爆炸极限: 3.5 %
• GHS危险声明: H228-H302-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2717 4.1/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95% (GC); ≥95.0% (GC); ≥96.0%; ≥97%; ≥97.0% (sum of enantiomers, GC); 96%; 98%
• 级别: Kosher; NI; purum; SAJ first grade
• 适用性: complies for appearance of solution; passes test for identity
• 杂质: ≤0.01% halogene compounds (as Cl); ≤0.05% non-volatile matter; ≤0.5% water; acidity or alcalinity, complies; related subst., complies (GC); residual solvents, complies; water, complies
• 品质说明: meets analytical specification of Ph. Eur., BP; natural; racemic; synthetic
• Empirical Formula (Hill Notation): C10H16O

详细说明

Sigma Aldrich - 148075

Application
导电聚合物
包装
100, 500 g in poly bottle

Sigma Aldrich - W223018

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

Sigma Aldrich - 857300

包装
100 g in poly bottle
5 g in glass bottle
Application
手性中间体1和助剂。2,3

Sigma Aldrich - W526606

包装
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum

Sigma Aldrich - 21300

Other Notes
(+)-樟脑是手性池化合物，广泛作为手性结构单元1；已用于立体选择性制备许多天然产物：大量含有降莰烷骨架的化合物和其他化合物2,3