乙酸异胡薄荷酯 | 89-49-6

• 物质功能分类: 化学试剂 - 有机试剂 - 烯烃（环状与无环状）
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 乙酸异胡薄荷酯
• 英文名称: Isopulegol acetate
• 英文别名: acetic acid p-menth-8-en-3-yl ester；Essigsaeure-p-menth-8-en-3-ylester；isopulegyl acetate；alpha-terpinyl acetate；Essigsaeure-<2-isopropenyl-5-methyl-cyclohexylester>；dl-Isopulegyl-acetat；(5-methyl-2-prop-1-en-2-ylcyclohexyl) acetate
• CAS: 89-49-6
• 化学式: C₁₂H₂₀O₂
• mdl: MFCD00001478
• 分子量: 196.29
• InChiKey: HLHIVJRLODSUCI-UHFFFAOYSA-N

物化性质

• 沸点：
  104-105 °C10 mm Hg(lit.)
• 密度：
  0.925 g/mL at 25 °C(lit.)
• 闪点：
  186 °F
• 物理描述：
  Colourless liquid, fresh, green-minty, leafy, sweet fruity odour
• 溶解度：
  insoluble in water; soluble in oils
• 折光率：
  1.454-1.457
• 保留指数：
  1268;1258;1254;1267;1258;1260;1271;1298
• 稳定性/保质期：
  在常温常压下稳定，应避免与氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 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
• WGK Germany：
  3
• 储存条件：
  密封保存，存放在阴凉干燥处。

SDS

Name:	Isopulegyl acetate 98% mixture of isomers Material Safety Data Sheet
Synonym:	Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetat
CAS:	89-49-6

Section 1 - Chemical Product MSDS Name:Isopulegyl acetate 98% mixture of isomers Material Safety Data Sheet
Synonym:Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
89-49-6	Isopulegyl acetate, mixture of isomers	98	unlisted

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. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
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. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Water may be ineffective. Use agent most appropriate to extinguish fire. 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:
Remove all sources of ignition. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Use a spark-proof tool.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. 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# 89-49-6: 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, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 232 deg C @ 760.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: .9250g/cm3
Molecular Formula: C12H20O2
Molecular Weight: 196.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 89-49-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Isopulegyl acetate, mixture of isomers - 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.
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# 89-49-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 89-49-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 89-49-6 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

制备方法与用途

合成制备方法

以香茅醛为原料，在乙酸钠溶液中与乙酸回流制得。

用途

食用香料，用于调制香辛料、薄荷香型香精；广泛应用于糖果、口香糖和冷冻食品中；同时也作为化妆品用香料使用。

反应信息

• 作为反应物：
  描述：

  乙酸异胡薄荷酯 在 氢氧化钾 作用下， 生成 异蒲勒醇
  参考文献：
  名称：

  Tiemann; Schmidt, Chemische Berichte, 1897, vol. 30, p. 27

  摘要：

  DOI：
• 作为产物：
  描述：

  3,7-二甲基辛-1,6-二烯-3-基乙酸酯 生成 乙酸异胡薄荷酯
  参考文献：
  名称：

  THE ACTION OF ULTRAVIOLET LIGHT ON TERPENES. I. THE ACTION ON CITRONELLAL

  摘要：

  DOI：

  10.1021/ja01373a050

文献信息

• [EN] CYCLOHEXENE DERIVATIVES AS FRAGRANCES AND/OR FLAVORS<br/>[FR] DÉRIVÉS DE CYCLOHEXÈNE COMME FRAGRANCES ET/OU ARÔMES
  申请人：SYMRISE AG

  公开号：WO2017133754A1

  公开（公告）日：2017-08-10

  The present invention relates to novel cyclohexene derivatives selected from the group consisting of formula (la) and/or (lb), and the use of the cyclohexene derivatives and their isomers as fragrances, especially as fragrances with a rhubarb odour tonality, and fragrance and/or flavouring compositions as well as consumer products, comprising the cyclohexene derivatives of formula (la) and/or (lb).

  本发明涉及从化学式（Ia）和/或（Ib）所述的新型环己烯衍生物中选择的环己烯衍生物，以及将环己烯衍生物及其异构体用作香料，特别是具有大黄气味音调的香料，以及包含化学式（Ia）和/或（Ib）所述的环己烯衍生物的香料和/或调味剂组合物以及消费产品。
• [EN] PROCESSES FOR SYNTHESIZING ESTERS BY 1,4-ADDITION OF ALKANOIC ACIDS TO MYRCENE OR ISOPRENE<br/>[FR] PROCEDES POUR SYNTHETISER DES ESTERS PAR ADDITION 1,4 D'ACIDES ALCANOIQUES A DU MYRCENE OU A DE L'ISOPRENE
  申请人：UNIV LOYOLA CHICAGO

  公开号：WO2005044774A1

  公开（公告）日：2005-05-19

  Processes are disclosed for synthesizing esters useful in flavorings and fragrances from ß-pinene, myrcene and/or isoprene. The esters can be used in the manufacture of citral, precursors to citral and other products or precursors such as vitamins, nutritional supplements, flavorings, fragrances and other products. The process includes a 1,4-addition of an alkanoic acid to the conjugated diene of myrcene (which can be generated from ß-pinene) or the conjugated diene of isoprene to produce esters thereof.

  公开了一种从β-蒎烯、肉豆蔻烯和/或异戊二烯合成香精和香料中有用的酯的方法。这些酯可以用于制造柠檬醛、柠檬醛前体和其他产品或前体，如维生素、营养补充剂、香料、香精和其他产品。该过程包括将烷酸1,4-加成到肉豆蔻烯的共轭二烯（可以由β-蒎烯生成）或异戊二烯的共轭二烯上，以产生它们的酯。
• Perfume composition
  申请人：QUEST INTERNATIONAL NEDERLAND BV

  公开号：EP0545556A2

  公开（公告）日：1993-06-09

  A perfume composition contains at least 50% by weight of materials which fall into five categories defined by structure, and molecular weight. Amounts of material within each category satisfy specified minimum percentages of the whole composition. At least four categories out of five must be present. These five categories are ethers, salicylates, alcohols, acetate/propionate esters and methyl aryl ketones. The compositions enable good levels of deodorant activity to be achieved along with consumer-acceptable fragrance.

  按重量计，香水成分至少含有 50%的材料，这些材料按结构和分子量分为五类。每个类别中的材料数量都要满足整个成分中规定的最低百分比。五个类别中必须至少有四个类别。这五类分别是醚、水杨酸酯、醇、醋酸酯/丙酸酯和甲基芳基酮。 这种组合物不仅具有良好的除臭活性，而且还具有消费者可接受的香味。
• POLYURETHANE FIBER
  申请人：Toray Opelontex Co., Ltd

  公开号：EP2947185A1

  公开（公告）日：2015-11-25

  Provided is a fragrance-retaining fiber that, after absorption of a fragrance component, retains the fragrance even though a long period of time has passed. In particular, provided is a fragrance-retaining polyurethane-based fiber having, 48 hours after absorption of a fragrance component, a total fragrance component emission of from 0.1 µg/g·h to 1000 µg/g·h.

  本发明提供了一种保香纤维，该纤维在吸收香味成分后，即使经过很长时间仍能保持香味。特别是一种聚氨酯基保香纤维，在吸收香味成分 48 小时后，香味成分的总释放量为 0.1 µg/g-h 至 1000 µg/g-h。
• WHITENING COMPOSITIONS
  申请人：Symrise AG

  公开号：EP3081207A1

  公开（公告）日：2016-10-19

  The present invention belongs to the area of whitening or brightening compositions, which are in particular formulated into cosmetic preparations and which are especially for the application to skin or keratinous surfaces, such as scalp.

  本发明属于美白或增白组合物领域，尤其是配制成化妆品的组合物，特别适用于皮肤或角质表面，如头皮。

表征谱图