97-45-0

• 常用中文名：丙酸香芹酯
• 常用英文名：(-)-carvyl propionate
• CAS号：97-45-0
• 分子式：C₁₃H₂₀O₂
• 分子量：208.29700
• 相关类别： 香精与香料 合成香料 羧酸及酯类香料 脂肪族羧酸酯
• 发布时间：2018-06-01 08:00:00
• 更新时间：2024-01-09 01:17:01
• Carvyl propioate is a Skin / Eye Irritant.

名称

• 中文名: 丙酸香芹酯
• 英文名: (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate
• 中文别名: 2-甲基-5-(1-甲基己烯基)-2-环己烯1-醇丙酸酯
• 英文别名: Carveol propionate; FEMA No. 2251; EINECS 202-583-9; p-MENTHA-6,8-DIEN-2-OL,PROPIONATE; l-Carvyl propionate; MFCD00001560; p-Mentha-6,8-dien-2-yl propionate

物化性质

• 密度: 0.952 g/mL at 25ºC(lit.)
• 沸点: 78-80ºC0.2 mm Hg(lit.)
• 分子式: C₁₃H₂₀O₂
• 分子量: 208.29700
• 闪点: 226 °F
• 精确质量: 208.14600
• PSA: 26.30000
• LogP: 3.24060
• 折射率: n20/D 1.474(lit.)
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性:

  常温常压下稳定，避免与氧化剂接触。

  无色略呈油状液体。呈甜、暖、薄荷、留兰香和草莓香气。不溶于水，溶于乙醇和大多数非挥发性油类。

• 分子结构:

  分子性质数据：

  1、 摩尔折射率：61.22

  2、 摩尔体积（cm³/mol）：217.4

  3、 等张比容(90.2K)：511.9

  4、 表面张力(dyne/cm)：30.7

  5、 极化率(10-24cm³)：24.27

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.1

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:289

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:2

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：无色油状液体

  2. 密度（g/mL,25℃）：0.952

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,0.2mmHg）：78-80

  7. 折射率(n20/D)：1.474（lit.）

  8. 闪点（ºF）：226

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（mmHg,40ºC）：未确定

  12. 饱和蒸气压（kPa,125ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：不溶于水，溶于乙醇和大多数非挥发性油类

MSDS

Name: (-)-Carvyl Propionate 98+% Material Safety Data Sheet Synonym: 2-Cyclohexen-1-ol,2-Methyl-5-(1-Methylethenyl)-, Propanoate; L-P-Mentha-6,8(9)-Dien-2-yl Propionate CAS: 97-45-0 Section 1 - Chemical Product MSDS Name:(-)-Carvyl Propionate 98+% Material Safety Data Sheet Synonym:2-Cyclohexen-1-ol,2-Methyl-5-(1-Methylethenyl)-, Propanoate; L-P-Mentha-6,8(9)-Dien-2-yl Propionate Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 97-45-0 2-Cyclohexen-1-ol,2-Methyl-5-(1-Methyl 98+ 202-583-9 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: 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. Use water spray to keep fire-exposed containers cool. Water may be ineffective. Material is lighter than water and a fire may be spread by the use of water. 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: Water may be ineffective. Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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: Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. 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. 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# 97-45-0: 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: Liquid Color: clear very slight yellow Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 78.0 - 80.0 deg C @ .20mm Hg Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 107 deg C ( 224.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: .9520g/cm3 Molecular Formula: C13H20O2 Molecular Weight: 208.30 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: 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# 97-45-0: OS8525000 LD50/LC50: CAS# 97-45-0: Draize test, rabbit, skin: 500 mg/24H Mild. Carcinogenicity: 2-Cyclohexen-1-ol,2-Methyl-5-(1-Methylethenyl)-, Propanoate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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# 97-45-0: No information available. Canada CAS# 97-45-0 is listed on Canada's DSL List. CAS# 97-45-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 97-45-0 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、皮肤/眼睛刺激性 标准的Draize试验：兔子，皮肤接触：500mg/24H；反应的严重程度：轻度。 CHEMICAL IDENTIFICATION RTECS NUMBER : OS8525000 CHEMICAL NAME : p-Mentha-6,8-dien-2-ol, propionate CAS REGISTRY NUMBER : 97-45-0 LAST UPDATED : 199709 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C13-H20-O2 MOLECULAR WEIGHT : 208.33 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,677,1978

安全

• 个人防护装备: Eyeshields;Gloves
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: OS8525000
• 海关编码: 29155000

合成路线

99-48-9 79-03-8 ~98% 97-45-0

文献：Ireland; Maienfisch Journal of Organic Chemistry, 1988 , vol. 53, # 3 p. 640 - 651

6485-40-1 ~% 97-45-0

文献：Journal of Organic Chemistry, , vol. 53, # 3 p. 640 - 651

制备

由l-香芹醇与丙酸酐酯化而得。