2-苯丙基丁酸酯 | 80866-83-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-苯丙基丁酸酯
• 中文别名: 2-苯基-1-丙醇丁酸酯；2-苯基丁酸丙酯；丁酸2-苯丙酯
• 英文名称: 2-phenyl-1-propyl butyrate
• 英文别名: 2-Phenylpropyl butyrate；2-phenylpropyl butanoate
• CAS: 80866-83-7
• 化学式: C₁₃H₁₈O₂
• mdl: MFCD00009393
• 分子量: 206.285
• InChiKey: SKLXPNZDCBPHCS-UHFFFAOYSA-N

物化性质

• 沸点：
  277℃
• 密度：
  0.991 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 溶解度：
  Insoluble in water, soluble in alcohol and oils.
• LogP：
  3.671 (est)
• 物理描述：
  Colourless liquid; Sweet, fruity, rum, apricot aroma
• 折光率：
  1.485-1.491
• 保留指数：
  1482
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 安全说明：
  S24/25

SDS

Name:	2-Phenylpropyl butyrate 98% Material Safety Data Sheet
Synonym:	Butanoic acid, 2-phenylpropyl este
CAS:	80866-83-7

Section 1 - Chemical Product MSDS Name:2-Phenylpropyl butyrate 98% Material Safety Data Sheet
Synonym:Butanoic acid, 2-phenylpropyl este

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80866-83-7	2-Phenylpropyl butyrate	98	279-587-2

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

---

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.

---

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:

---

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.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

---

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.

---

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# 80866-83-7: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: colorless
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: 110 deg C ( 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 0.991 g/m3
Molecular Formula: C13H18O2
Molecular Weight: 206.28

---

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:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 80866-83-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Phenylpropyl butyrate - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

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.

---

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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 80866-83-7: No information available.
Canada
CAS# 80866-83-7 is listed on Canada's DSL List.
CAS# 80866-83-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80866-83-7 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-苯丙基丁酸酯 在 Pseudomonas cepacia lipase 作用下， 以 aq. phosphate buffer 、 异丙醇 为溶剂， 生成 (S)-2-苯基-1-丙醇
  参考文献：
  名称：

  A new mechanism of enantioselectivity toward chiral primary alcohol by lipase from Pseudomonas cepacia

  摘要：

  The stereo-recognition of chiral primary alcohols by lipase from Pseudomonas cepacia was found to deviate from earlier observations. Enantioselectivity toward 14 pairs of chiral primary alcohol esters by this lipase was dependent on the existence of an Onon-alpha (oxygen at non-alpha-position of the acyloxy group) in the alcohol moiety, and decreased as the size of the acyl moiety increased. Chemical modification on the lipase and molecular dynamics simulations indicated that Tyr(29) located within the catalytic cavity forms a hydrogen bond with the Onon-alpha of the preferred enantiomer of the primary alcohol ester. However, a larger acyl moiety suffered stronger hindrance from the catalytic cavity wall of the lipase, pushing the Onon-alpha away from Tyr(29), and thus weakening the stereo-recognition. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcatb.2014.08.014
• 作为产物：
  描述：

  (1-bromo-2-phenylpropan-2-yl) butanoate 在 偶氮二异丁腈 、 三正丁基氢锡 作用下， 以 苯 为溶剂， 生成 丁酸Alpha-甲基苯乙酯 、 2-苯丙基丁酸酯 、 Butyric acid 1-methyl-1-phenyl-ethyl ester
  参考文献：
  名称：

  The Mechanism of the β-(Acyloxy)alkyl Radical Rearrangement:  Substituent and Solvent Effects

  摘要：

  DOI：

  10.1021/ja963153o

文献信息

• 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。
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：Senomyx, Inc.

  公开号：US20170096418A1

  公开（公告）日：2017-04-06

  The present disclosure relates to compounds which are useful as cooling sensation compounds.

  本公开涉及作为冷感化合物有用的化合物。
• Active-releasing cyclic siloxanes
  申请人：Perry J. Robert

  公开号：US20050136021A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  本文描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。该产品硅氧烷在需要缓慢或受控释放活性成分的各种个人和家庭护理产品中非常有用。一种首选实施方案利用了当作为活性成分释放时具有香味的取代基。
• Cyclic siloxane compositions for the release of active ingredients
  申请人：Perry J. Robert

  公开号：US20050136022A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。产品硅氧烷在需要缓慢或控制释放活性成分的各种个人和家庭护理产品中非常有用。首选实施方式利用当作为活性成分释放时具有芳香性的取代基。
• ENERGETIC COCRYSTALS FOR TREATMENT OF A SUBTERRANEAN FORMATION
  申请人：HALLIBURTON ENERGY SERVICES, INC.

  公开号：US20160177698A1

  公开（公告）日：2016-06-23

  The present invention relates to energetic cocrystals, and to methods for using the same for treatment of a subterranean formation. In various embodiments, the present invention provides a method of treating a subterranean formation, the method including obtaining or providing a composition including energetic cocrystals. Each energetic cocrystal independently includes an energetic compound and a secondary material. The method also includes placing the composition in a subterranean formation.

  本发明涉及具有能量共晶体的相关技术，以及使用这些技术治疗地下地层的方法。在各种实施例中，本发明提供了一种治疗地下地层的方法，该方法包括获得或提供包括能量共晶体的组合物。每个能量共晶体独立地包括一个能量化合物和一个辅助材料。该方法还包括将该组合物放置在地下地层中。

表征谱图