(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

• ChemBase编号: 107600
• 分子式: C10H16
• 平均质量: 136.23404
• 单一同位素质量: 136.12520051
• SMILES: CC(=C)[C@H]1CCC(=CC1)C
• Canonical SMILES: CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
• InChIKey: XMGQYMWWDOXHJM-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
• IUPAC传统名: (-)-limonene
• 别名: (-)-对薄荷-1,8-二烯; (-)-香芹烯; (S)-4-异丙烯基-1-甲基环己烯; (S)-(-)-柠檬烯; (R)-(+)-柠檬烯; (-)-p-Mentha-1,8-diene; (-)-Carvene; (S)-4-Isopropenyl-1-methyl cyclohexene; (S)-(-)-Limonene; (S)-(-)-4-Isopropenyl-1-methylcyclohexene; L-LIMONENE; (R)-(+)-4-Isopropenyl-1-methylcyclohexene; (+)-p-Mentha-1,8-diene; (R)-(+)-Limonene

登记号

• CAS号: 5989-54-8; 5989-27-5
• EC号: 227-815-6; 227-813-5
• MDL号: MFCD00062991; MFCD00001558
• Beilstein号: 2204754; 2323991
• 默克索引号: 145493
• PubChem SID: 24882192; 24853063; 162094071; 24882191; 24902017
• PubChem CID: 439250
• Flavis Number: 1.046

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.2198126
• LogD (pH = 7.4): 3.2198126
• Log P: 3.2198126
• 摩尔折射率: 46.4803 cm^3
• 极化性: 18.013159 Å^3
• 极化表面积: 0.0 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: -74°C
• 沸点: 175-177 °C(lit.); 175-177°C; 176°C; 177-178°C
• 闪点: 109.4 °F; 43 °C; 48°C(118°F)
• 密度: 0.84 g/ml; 0.841; 0.844; 0.844 g/mL at 25 °C(lit.)
• 折射率: 1.4720; 1.4730; n20/D 1.471(lit.); n20/D 1.473
• 蒸汽压: <3 mmHg ( 14.4 °C); 1 mmHg ( 20 °C)
• 蒸汽密度: 4.7 (vs air)
• 比旋光度: [α]19/D -94°, c = 10 in ethanol; [α]20/D -90 to -61°, neat (angular); [α]20/D -90±5°, c = 10% in ethanol; [α]20/D -94±4°, c = 10% in ethanol; +115 (c=10 in ethanol); -90 (c=10 in ethanol)
• 感官: herbaceous; camphoraceous; minty

安全信息

• RTECS编号: GW6360000; OS8350000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2052; UN2052
• 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; III
• 危险公开号: 10-38-43-50/53; R:10-38-43-50/53
• 安全公开号: 24-37-60-61; S:24-37-60-61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Warning
• 爆炸极限: 6.1 %
• GHS危险声明: H226-H315-H317-H410; H226-H400-H410-H315-H317
• GHS警示性声明: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P273-P280-P501
• 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 2052 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

产品相关信息

• 纯度: ≥95%; ≥95.0% (sum of enantiomers, GC); ≥99.0% (sum of enantiomers, GC); 96%; 97%; 97%, stab.
• 级别: analytical standard, for terpene analysis; Kosher; purum
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

详细说明

MP Biomedicals - 05204300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W504505

包装
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 218367

包装
50, 250 g in glass bottle

参考文献

• Chiral building block. Biodegradable solvent.