(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

• ChemBase编号: 112297
• 分子式: C10H16
• 平均质量: 136.23404
• 单一同位素质量: 136.12520051
• SMILES: [C@H]12CCC(=C)[C@H](C1)C2(C)C
• Canonical SMILES: C=C1CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
• InChIKey: WTARULDDTDQWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
• IUPAC传统名: (-)-β-pinene
• 别名: (1S)-(-)-β-蒎烯; (1S)-(-)-β-蒎烯; (1S,5S)-2(10)-蒎烯; (1S,5S)-6,6-二甲基-2-亚甲基二环[3.1.1]庚烷; (-)-β-蒎烯; (1S)-(-)-beta-Pinene; (1S)-(-)-β-Pinene; (1S,5S)-2(10)-Pinene; (-)-β-Pinene; (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane; (1S,5S)-2-(10)-Pinene; (-)-b-Pinene; (1S)-(-)-b-Pinene; β-PINENE; (-)-beta-Pinene

登记号

• CAS号: 18172-67-3
• EC号: 242-060-2
• MDL号: MFCD00001345
• Beilstein号: 2038282
• 默克索引号: 147446
• PubChem SID: 24901386; 24847064; 24865115; 162097418; 24887565
• PubChem CID: 440967
• FEMA编号: 2903
• 欧洲委员会编号: 2114

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.859595
• LogD (pH = 7.4): 2.859595
• Log P: 2.859595
• 摩尔折射率: 43.6498 cm^3
• 极化性: 17.495043 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

• 熔点: 165°C; -61 °C(lit.); -61°C
• 沸点: 155°C; 164-165 °C(lit.); 164-165°C; 165-167 °C(lit.)
• 闪点: 36 °C; 36°C(96°F); 96.8 °F
• 密度: 0.858 g/ml; 0.859 g/mL at 25 °C; 0.860; 0.866 g/mL at 25 °C
• 折射率: 1.4780; n20/D 1.477; n20/D 1.478; n20/D 1.478(lit.)
• 蒸汽压: ~2 mmHg ( 20 °C)
• 蒸汽密度: 4.7 (vs air)
• 比旋光度: [α]20/D -20±2°, neat; [α]20/D -21±1°, neat; [α]20/D -21°, neat; [α]20/D -22±1°, neat; [α]20/D -30 to -15°, neat; [α]25/D -22°, neat; -21 (neat)
• 感官: woody

安全信息

• RTECS编号: DT5077000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2319; UN2319
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-20/21/22-36/37/38-43-51-65; 10-20/21/22-36/37/38-43-65; 10-36/37/38; R:10
• 安全公开号: 16-26-36/37-46-61-62; 16-26-36/37-46-62; 26-37; S:9-16-29
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302 + H312 + H332-H304-H315-H317-H319-H335; H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P331
• 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 2319 3/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515); FDA 21 CFR (175.300); FDA 21 CFR (175.320)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥80% (sum of enantiomers, GC); ≥97%; ≥99%; ≥99.0% (sum of enantiomers, GC); 90%; 99%
• 级别: analytical standard, for terpene analysis; Halal; Kosher; NI; purum; technical
• 光学纯度: ee: 97% (GLC)
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

详细说明

MP Biomedicals - 05223399

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W290300

包装
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 112089

包装
1 L in glass bottle
5, 250 mL in glass bottle

Sigma Aldrich - 402753

包装
1, 10 g in glass bottle
Application
用于制备天然产物的手性中间体，例如制备诱杀烯醇1和大叶桉二醛。2

Sigma Aldrich - 80608

Other Notes
手性结构单元1,2,3；制备高对映体纯度的 (-)-α-蒎烯4