97-45-0 (丙酸香芹酯,2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-, 1-propanoate)

CAS号:
97-45-0
中文名称:
丙酸香芹酯
英文名称:
2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-, 1-propanoate
分子式:
C13H20O2
分子量:
208.296704292297

丙酸香芹酯(97-45-0)名称与标识符

名称

中文别名:
(-)-丙酸香芹酯;2-甲基-5-(1-甲基己烯基)-2-环己烯1-醇丙酸酯;丙酸香芹酯;
英文别名:
2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-, 1-propanoate;(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate;Carveol propionate;EINECS 202-583-9;FEMA No. 2251;l-Carvyl propionate;p-MENTHA-6,8-DIEN-2-OL,PROPIONATE;p-Mentha-6,8-dien-2-yl propionate;p-mentha-6,8-dien-2-ol, propionate;2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, propanoate (9CI);p-Mentha-6,8-dien-2-ol, propionate (7CI, 8CI);2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate;Carvyl propionate;

标识符

InChIKey:
DFVXNZOMAOGTBL-UHFFFAOYSA-N
Inchi:
1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
SMILES:
O=C(CC)OC1CC(C(C)=C)CC=C1C

丙酸香芹酯(97-45-0)物化性质

实验特性

  • LogP : 3.24060
  • PSA : 26.30000
  • 折射率 : n20/D 1.474(lit.)
  • 沸点 : 78-80℃(0
  • 闪点 : 226 °F
  • FEMA : 2251 | CARVYL PROPIONATE
  • 颜色与性状 : 无色油状液体
  • 溶解性 : 不溶于水,溶于乙醇和大多数非挥发性油类
  • 密度 : 0.952 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 208.14600
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 4
  • 重原子数量 : 15
  • 复杂度 : 289
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.1
  • 互变异构体数量 : 无
  • 表面电荷 : 0

丙酸香芹酯(97-45-0)安全信息

丙酸香芹酯(97-45-0)推荐厂家 更多厂家(6)

丙酸香芹酯(97-45-0)合成路线

合成路线:1 步
反应条件:
参考文献:
Using classic and quantum parameters to determine monoterpenoids' insecticidal quantitative structure-activity relationships
Grodnitzky, Justin A.; Coats, Joel R., ACS Symposium Series, 2002, 800, 238-250

丙酸香芹酯(97-45-0) MSDS

基础信息

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 NamecontentEINECS#
97-45-02-Cyclohexen-1-ol,2-Methyl-5-(1-Methyl98+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