6-溴己酸甲酯

Methyl 6-Bromohexanoate

HCID 4170292CAS 14273-90-6

子结构检索查找相似结构

基本信息

标准SMILES: COC(=O)CCCCCBr
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
分子式: C7H13BrO2
平均分子量: 209.08 g/mol
单同位素质量: 208.00989176

名称与标识

首选名称: Methyl 6-Bromohexanoate
IUPAC: methyl 6-bromohexanoate
中文名: 6-溴己酸甲酯
英文名: Methyl 6-bromohexanoate
分子式: C7H13BrO2
分子量: 209.08

名称与别名

Methyl 6-bromohexanoate14273-90-6DTXSID60400224RefChem:157718DTXCID60351080604-307-66-bromohexanoic acid methyl esterMFCD00187528methyl 6-bromo-hexanoateSCHEMBL262856-bromo-hexanoic acid methyl ester6-Bromo-henxanoic acid methyl ester

展开更多名称

6-溴己酸甲酯Bromo-6-methylaniline6-Methyl broMide has been6-bromo-2-methylhexanoate6-bromoacetate methyl esterMethyl 6-bromohexanoate 98%Methyl 6-bromohexanoate, 96+%Methyl 6-broMohexanoate, 96+% 5GR

CS-W015176AS-17534SY018348Methyl6-BromohexanoateHexanoic acid, 6-bromo-, methyl estermethyl 6-bromocaproateAMY17985FT-0628687

数据库标识

CAS: 14273-90-6
PubChem CID: 4170292
DTXSID: DTXSID60400224
EC Number: 604-307-6
Nikkaji: J26.263C

性质

结构计算性质

XLogP: 1.9
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 6
重原子: 10
形式电荷: 0
复杂度: 93.6

物理化学性质

沸点: 150 °C/50mmHg · 150°C/50mmHg
密度: 1.316 · 1.316
折射率: 1.46 · 1.46
储存条件: Sealed in dry,Room Temperature
形态: Liquid
颜色: Clear colorless to pale yellow
InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCBr
CAS 数据库: 14273 · 14273-90-6(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

安全数据

hazard_note: Irritant
安全说明: 26-37/39
海关编码: 29159000
危险品标志: Xi
危险类别码: 36/37/38

化学与工业

制备方法 · 1 条

生产方法1. 合成6-溴己酸甲酯: 在250 mL甲醇中溶解5.01 g (25.7 mmol) 6-溴己酸，通过剧烈鼓泡引入氯化氢气体2-3分钟。将反应混合物在15-25°C下搅拌3小时。反应完成后，通过浓缩去除溶剂，得到4.84 g黄色油状产物，收率90%。产物经1H NMR (DMSO-d6) 表征: δ 3.58 (3H, s), 3.51 (2H, t), 2.29 (2H, t), 1.78 (2H, pentet), 1.62-1.27 ppm (4H, m)。参考文献：[1] Patent: US2002/15705, 2002, A1[2] Patent: US4436746, 1984, A[3] Patent: US4539410, 1985, A[4] Patent: EP2425861, 2012, A1[5] Patent: US2012/65367, 2012, A1