苄基月桂酸酯 | 6939-75-9

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苄基月桂酸酯
• 中文别名: 苄基乙酰丙酸
• 英文名称: benzyl levulinate
• 英文别名: benzyl 4-oxopentanoate；Laevulinsaeurebenzylester
• CAS: 6939-75-9
• 化学式: C₁₂H₁₄O₃
• mdl: MFCD00062778
• 分子量: 206.241
• InChiKey: KWQUVANYFZOCEA-UHFFFAOYSA-N

物化性质

• 沸点：
  305.09°C (rough estimate)
• 密度：
  1.0935
• LogP：
  1.62
• 物理描述：
  Viscous oil to waxy solid; Strong fruity aroma
• 溶解度：
  Practically insoluble or insoluble in water
• 折光率：
  1.503-1.509
• 保留指数：
  2526

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918300090

SDS

Name:	Benzyl levulinate 96%(GC) Material Safety Data Sheet
Synonym:	Benzyl 4-oxovalerat
CAS:	6939-75-9

Section 1 - Chemical Product MSDS Name:Benzyl levulinate 96%(GC) Material Safety Data Sheet
Synonym:Benzyl 4-oxovalerat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6939-75-9	Benzyl levulinate	96	230-075-7

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Cover with sand, dry lime or soda ash and place in a closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6939-75-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.0730g/cm3
Molecular Formula: C12H14O3
Molecular Weight: 206.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6939-75-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzyl levulinate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 6939-75-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6939-75-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6939-75-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  苄基月桂酸酯 在 palladium on activated charcoal 氢气 作用下， 生成 1-(1-adamantoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
  参考文献：
  名称：

  Boltze; Brendler; Jacobi, Arzneimittel-Forschung/Drug Research, 1980, vol. 30, # 8 A, p. 1314 - 1325

  摘要：

  DOI：
• 作为产物：
  描述：

  2-溴-1-乙基吡啶四氟硼酸盐 以45%的产率得到
  参考文献：
  名称：

  SAIGO K.; USUI M.; KIKUCHI K.; SHIMADA E.; MUKAIYAMA T., BULL. CHEM. SOC. JAP. , 1977, 50, NO 7, 1863-1866

  摘要：

  DOI：

文献信息

• Discriminating non-ylidic carbon-sulfur bond cleavages of sulfonium ylides for alkylation and arylation reactions
  作者：Jing Fang、Ting Li、Xiang Ma、Jiuchang Sun、Lei Cai、Qi Chen、Zhiwen Liao、Lingkui Meng、Jing Zeng、Qian Wan

  DOI：10.1016/j.cclet.2021.06.069

  日期：2022.1

  The disparate reaction pattern allowed the separate activation of non-ylidic S-alkyl and S-aryl bond. Under acidic conditions, sulfonium ylides serve as alkyl cation precursors which facilitate the alkylations. While under alkaline conditions, cleavage of non-ylidic S-aryl bond produces O-arylated compounds efficiently. The robustness of the protocols were established by the excellent compatibility of

  描述了一种在无过渡金属条件下参与烷基化和芳基化的锍叶立德。不同的反应模式允许单独激活非叶立基S-烷基和S-芳基键。在酸性条件下，锍叶立德用作促进烷基化的烷基阳离子前体。而在碱性条件下，非叶立基 S-芳基键的断裂可有效地产生O-芳基化化合物。协议的稳健性是由包括碳水化合物在内的各种底物的出色兼容性建立的。
• [EN] FLUOROALKYL AND FLUOROCYCLOALKYL 1,4-BENZODIAZEPINONE COMPOUNDS AS NOTCH|INHIBITORS<br/>[FR] COMPOSÉS DE FLUORALKYL- ET DE FLUOROCYCLOALKYL-1,4-BENZODIAZÉPINONE UTILISABLES EN TANT QU'INHIBITEURS DU RÉCEPTEUR NOTCH
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014047397A1

  公开（公告）日：2014-03-27

  Disclosed are compounds of Formula (I): (Formula (I)) wherein: R1 is -CH2CH2CF3; R2 is -CH2CH2CH2F, -CH2CF2CH3, -CH2CH2CF3, -CH2CH(CH3)CF3, -CH2CH2CF2CH3, (Formulae (II), (III), (IV), (V) or (VI): R3 is H or -CH3; Ring A is phenyl or pyridinyl; and Rx, Ry, Ra, Rb, y, and z are defined herein. Also disclosed are methods of using such compounds to inhibit the Notch receptor, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating, preventing, or slowing the progression of diseases or disorders in a variety of therapeutic areas, such as cancer.

  公开的是Formula (I)的化合物：(Formula (I))其中：R1为- ；R2为- F，-CH2CF2CH3，- ，- CH( )CF3，- CF2 ，(Formulae (II)，(III)，(IV)，(V)或(VI)：R3为H或- ；环A为苯基或吡啶基；Rx，Ry，Ra，Rb，y和z在此处定义。还公开了使用这些化合物抑制Notch受体的方法，以及包含这些化合物的药物组合物。这些化合物在治疗、预防或减缓多种治疗领域的疾病或疾病的进展方面非常有用，如癌症。
• Synthesis of 1,4-Dicarbonyl Compounds from Silyl Enol Ethers and Bromocarbonyls, Catalyzed by an Organic Dye under Visible-Light Irradiation with Perfect Selectivity for the Halide Moiety over the Carbonyl Group
  作者：Naoto Esumi、Kensuke Suzuki、Yoshihiro Nishimoto、Makoto Yasuda

  DOI：10.1021/acs.orglett.6b02869

  日期：2016.11.4

  We report the visible-light-induced radical coupling reaction of silyl enol ethers with α-bromocarbonyl compounds to give 1,4-dicarbonyls. The reaction was effectively accelerated using an inexpensive organic dye (eosin Y) as a photoredox catalyst. 1,4-Dicarbonyl compounds alone were afforded, without the generation of carbonyl adducts of the α-halocarbonyls, which are usually generated in the presence

  我们报道了可见光诱导的甲硅烷基烯醇醚与α-溴羰基化合物的自由基偶联反应，得到1,4-二羰基。使用廉价的有机染料（曙红Y）作为光氧化还原催化剂可有效地促进反应。仅提供1，4-二羰基化合物，而没有生成α-卤代羰基的羰基加合物，α-卤代羰基的羰基加合物通常是在氟阴离子或路易斯酸的存在下生成的。将多种甲硅烷基烯醇醚，α-溴代酮，α-溴代酸酯和α-溴代酰胺应用于该系统以产生偶联化合物。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• 一种1，4-二羰基化合物类衍生物的光化学合成方法
  申请人：南京理工大学

  公开号：CN113943220A

  公开（公告）日：2022-01-18

  本发明属于有机合成领域，公开了一种1，4‑二羰基化合物类衍生物的光化学合成方法。该方法以丙烯酸酯类化合物和胺类化合物为原料，以2,4,5,6‑四(9‑咔唑基)‑间苯二腈(4CzIPN)为催化剂，在蓝光照射下，80℃反应，以空气作为氧化剂合成1，4‑二羰基化合物类衍生物。本发明利用廉价易得的丙烯酸酯和胺类化合物作为原料，以空气作为氧化剂，在光催化条件下反应，反应条件温和，产物选择性和产率高，具有广阔的发展前景。

表征谱图