cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 13966
• 分子式: C7H10O2
• 平均质量: 126.1531
• 单一同位素质量: 126.06807956
• SMILES: C1(CCC=CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCC=CC1
• InChI: InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)
• InChIKey: VUSWCWPCANWBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: cyclohex-3-ene-1-carboxylic acid
• 别名: 1,2,3,6-四氢苯甲酸; 3-环己烯-1-甲酸; 3-环己烯-1-羧酸; 3-CYCLOHEXENECARBOXYLIC ACID; 1,2,3,6-Tetrahydrobenzoic acid; 3-Cyclohexene-1-carboxylic acid; Cyclohex-3-ene-1-carboxylic acid; Cyclohex-3-enecarboxylic acid

登记号

• CAS号: 4771-80-6
• EC号: 225-314-7
• MDL号: MFCD00013781
• Beilstein号: 1617723
• PubChem SID: 160977273; 24868850
• PubChem CID: 20903

理论计算性质

• Acid pKa: 4.7230883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6849662
• LogD (pH = 7.4): -1.092523
• Log P: 1.5282348
• 摩尔折射率: 34.9625 cm^3
• 极化性: 13.175363 Å^3
• 极化表面积: 37.3 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

• 溶解度: V sol
• 熔点: 16-18°C; 17 °C(lit.)
• 沸点: 120-122°C/10mm; 130-133 °C/4 mmHg(lit.)
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 密度: 1.081 g/mL at 25 °C(lit.); 1.082
• 折射率: 1.4815; n20/D 1.48(lit.)

安全信息

• 保存注意事项: Corrosive/Harmful; IRRITANT
• RTECS编号: GW3675000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 21-34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H311-H314-H318-H303; H312-H314
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H9CO2H

详细说明

MP Biomedicals - 05212672

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 453757

包装
1, 5 g in glass bottle

参考文献

• Bromolactonization occurs with TMS bromide in the presence of N-ethyldiisopropylamine in DMSO to give a bridged bicyclic lactone: Heterocycles, 31, 987 (1990):
  
• For Pd catalyzed lactonization in the presence of oxygen, giving a mixture of [3.2.1] and [2.2.2] bicyclic unsaturated lactones, see: J. Org. Chem., 60, 5298 (1995).