93-92-5 (乙酸苏合香酯,Styralyl Acetate)

CAS号:
93-92-5
中文名称:
乙酸苏合香酯
英文名称:
Styralyl Acetate
分子式:
C10H12O2
分子量:
164.201083183289

乙酸苏合香酯(93-92-5)名称与标识符

名称

中文别名:
乙酸苏合香酯;天然乙酸苏合香酯;醋酸a-苯乙酯;乙酸苏合香脂;Α-甲基苯甲基乙酸酯;醋酸α-甲基苄酯;乙酸-α-苯乙醇酯;
英文别名:
1-Phenylethyl acetate;alpha-Methylbenzyl acetate;Methyl phenylcarbinyl acetate;Styralyl Acetate;α-Methylbenzyl acetate;α-Methylbenzenemethanol 1-acetate;Gardenol;Benzenemethanol, α-methyl-, acetate (9CI);Benzyl alcohol, α-methyl-, acetate (6CI, 8CI);(±)-Styrallyl acetate;(±)-α-Methylbenzyl acetate;(±)-α-Phenethyl acetate;1-Acetoxy-1-phenylethane;dl-1-Phenylethyl acetate;Gardeniol II;Methyl phenyl carbinyl acetate;Methylphenylcarbinol acetate;NSC 2397;sec-Phenethyl acetate;sec-Phenylethyl acetate;Styrallyl acetate;Styrylallyl acetate;α-Methylbenzenemethanol acetate;α-Methylbenzyl alcohol, acetate;α-Phenethyl acetate;α-Phenylethyl acetate;

标识符

MDL:
MFCD00008858
InChIKey:
QUMXDOLUJCHOAY-UHFFFAOYSA-N
Inchi:
1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
SMILES:
O=C(C)OC(C)C1C=CC=CC=1

乙酸苏合香酯(93-92-5)物化性质

实验特性

  • LogP : 2.31070
  • PSA : 26.30000
  • 折射率 : n20/D 1.493-1.497
    n20/D 1.494(lit.)
  • 沸点 : 94-95 °C/12 mmHg(lit.)
  • 闪点 : 华氏:195.8 °F
    摄氏:91 °C
  • FEMA : 2684
  • 颜色与性状 : 无色至淡黄色液体
  • 溶解性 : 几乎不溶于水
  • 密度 : 1.028 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 164.08400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 3
  • 同位素质量 : 164.084
  • 重原子数量 : 12
  • 复杂度 : 148
  • 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 : 1
  • 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) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3A^2

乙酸苏合香酯(93-92-5)安全信息

乙酸苏合香酯(93-92-5)国际标准相关数据

EINECS:
202-288-5

乙酸苏合香酯(93-92-5)生产方法和用途

用途:
GB 2760--1996规定为允许使用的食用香料。主要用以配制树莓、菠萝、杏、梅、桃、草莓、茶叶、蔬菜、苹果等型香精。
生产方法:
由甲基苯基原醇进行乙酰化葡得。由苯甲醛与溴化甲基镁反应后再乙酰化而成。由一苯乙醇与醋酐酯化而得。

乙酸苏合香酯(93-92-5)推荐厂家 更多厂家(92)

乙酸苏合香酯(93-92-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Chromatography-free esterification reactions using a bifunctional polymer
Ma, Shuang; Toy, Patrick H., Synlett, 2016, 27(8), 1207-1210
合成路线:1 步
反应条件:
参考文献:
Highly efficient solvent-free acetylation of alcohols with acetic anhydride catalyzed by recyclable sulfonic acid catalyst (SBA-15-Ph-Pr-SO3H) - An environmentally benign method
Zareyee, Daryoush; Ghadikolaee, Abdollah Razaghi; Khalilzadeh, Mohammad A., Canadian Journal of Chemistry, 2012, 90(5), 464-468
合成路线:1 步
反应条件:
参考文献:
Chemoenzymatic synthesis of a mixed phosphine-phosphine oxide catalyst and its application to asymmetric allylation of aldehydes and hydrogenation of alkenes
Boyd, Derek R.; Bell, Mark; Dunne, Katherine S.; Kelly, Brian; Stevenson, Paul J.; et al, Organic & Biomolecular Chemistry, 2012, 10(7), 1388-1395
合成路线:1 步
反应条件:
参考文献:
Dynamic kinetic resolution of secondary aromatic alcohols with new efficient acyl donors
Xu, Gang; Chen, Yong-Jun; Wu, Jian-Ping; Cheng, Yong-Mei; Yang, Li-Rong, Tetrahedron: Asymmetry, 2011, 22(13), 1373-1378
合成路线:1 步
反应条件:
参考文献:
Preparation of ethylene bridged Chiral bisphosphines as ligands
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Catalytic acetylation of alcohols and phenols with potassium dodecatungstocobaltate trihydrate
Habibi, Mohammad H.; Tangestaninejad, Shahram; Mirkhani, Valiollah; Yadollahi, Bahram, Monatshefte fuer Chemie, 2002, 133(3), 323-327
合成路线:1 步
反应条件:
参考文献:
Bi(III) carboxylates as efficient reagents for preparation of esters under mild conditions. A new method for the protection of carboxylic acids
Keramane, E.-M.; Boyer, B.; Roque, J.-P., Tetrahedron Letters, 2001, 42(5), 855-857
合成路线:1 步
反应条件:
参考文献:
Iodine as an acetyl transfer catalyst
Borah, Ruli; Deka, Nabajyot; Sarma, Jadab C., Journal of Chemical Research, 1997, (3), 110-111
合成路线:1 步
反应条件:
参考文献:
Reductive acylation of ketones. II
Kaplan, Leonard, Journal of the American Chemical Society, 1966, 88(21), 4970-1
合成路线:1 步
反应条件:
参考文献:
Efficient O-Acylation of Alcohols and Phenol Using Cp2TiCl as a Reaction Promoter
Duran-Pena, Maria Jesus; Botubol-Ares, Jose Manuel; Hanson, James R. ; Hernandez-Galan, Rosario; Collado, Isidro G., European Journal of Organic Chemistry, 2016, 2016(21), 3584-3591
合成路线:1 步
反应条件:
参考文献:
The effect of the migrating group structure on enantioselectivity in lipase-catalyzed kinetic resolution of 1-phenylethanol
Melais, Nedjma; Aribi-Zouioueche, Louisa; Riant, Olivier, Comptes Rendus Chimie, 2016, 19(8), 971-977
合成路线:1 步
反应条件:
参考文献:
Pyridinium saccharinate salts as efficient recyclable acylation catalyst: a new bridge between heterogeneous and homogeneous catalysis
Lu, Norman; Chang, Wei-Hsuan; Wei, Rong-Jyun; Fang, Yung-Cheng; Han, Tu-Wen; et al, Tetrahedron, 2016, 72(24), 3468-3476
合成路线:1 步
反应条件:
参考文献:
Selectivity Enhancement in Dynamic Kinetic Resolution of Secondary Alcohols through Adjusting the Micro-Environment of Metal Complex Confined in Nanochannels: A Promising Strategy for Tandem Reactions
Cao, Hui; Zhu, Xiao-Han; Wang, Dong; Sun, Zhenkun; Deng, Yonghui; et al, ACS Catalysis, 2015, 5(1), 27-33
合成路线:1 步
反应条件:
参考文献:
Recyclable catalysts for esterification or acylation of alcohols
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
4-(N,N-Dimethylamino)pyridine-Embedded Nanoporous Conjugated Polymer as a Highly Active Heterogeneous Organocatalyst
Zhang, Yuan; Zhang, Yong; Sun, Ya Lei; Du, Xin; Shi, Jiao Yi; et al, Chemistry - A European Journal, 2012, 18(20), 6328-6334
合成路线:1 步
反应条件:
参考文献:
Silver triflate catalyzed acetylation of alcohols, thiols, phenols, and amines
Das, Rima; Chakraborty, Debashis, Synthesis, 2011, (10), 1621-1625
合成路线:1 步
反应条件:
参考文献:
A salt made of 4-N,N-dimethylaminopyridine (DMAP) and saccharin as an efficient recyclable acylation catalyst: a new bridge between heterogeneous and homogeneous catalysis
Lu, Norman; Chang, Wei-Hsuan; Tu, Wen-Han; Li, Chieh-Keng, Chemical Communications (Cambridge, 2011, 47(25), 7227-7229
合成路线:1 步
反应条件:
参考文献:
Process for preparation of fatty alcohol esters by bisphosphonic acid-catalyzed esterification
, China, , ,
合成路线:1 步
反应条件:
参考文献:
Thallium(III) chloride: a mild and efficient catalyst for acylation of alcohols, phenols and thiols, and for geminal diacylation of aldehydes under solvent-free conditions
Kadam, Santosh T.; Kim, Sung Soo, Synthesis, 2008, (20), 3307-3313
合成路线:1 步
反应条件:
参考文献:
Acetylation catalyzed by functionalized ionic liquid [bmim]OTs
Liu, Lu; Liu, Ye; Cai, Yueqin, Cuihua Xuebao, 2008, 29(4), 341-345

乙酸苏合香酯(93-92-5)相关文献

乙酸苏合香酯(93-92-5)参考资料

Beilstein:
P195955
PubChem CID:

乙酸苏合香酯(93-92-5) MSDS

基础信息

Name:Styrallyl acetate 99% Material Safety Data Sheet
Synonym:alpha-Methylbenzyl acetate; Methylphenylcarbinyl acetate; 1-Phenylethyl acetate; Acetate, styrolyl; alpha-Methylbenzenemethanol acetate; alpha-Phenylethyl acetate; Benzenemethanol, alpha-methyl-, acetate; Benzyl alcohol, alpha-methyl-, acetate
CAS:93-92-5
Section 1 - Chemical Product ? MSDS Name:Styrallyl acetate 99% Material Safety Data Sheet
Synonym:alpha-Methylbenzyl acetate; Methylphenylcarbinyl acetate; 1-Phenylethyl acetate; Acetate, styrolyl; alpha-Methylbenzenemethanol acetate; alpha-Phenylethyl acetate; Benzenemethanol, alpha-methyl-, acetate; Benzyl alcohol, alpha-methyl-, acetate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
93-92-5Styrallyl acetate99202-288-5
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:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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:
Treat symptomatically and supportively.

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:
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.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 93-92-5: 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: Viscous liquid
Color: clear colorless to pale yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 94 - 95 deg C @ 12 mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 95 deg C ( 203.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: practically insoluble in water
Specific Gravity/Density: 1.0200g/cm3
Molecular Formula: C10H12O2
Molecular Weight: 164.20

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 93-92-5: DO9410000 LD50/LC50:
CAS# 93-92-5: Oral, rat: LD50 = >5 gm/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
Styrallyl acetate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
? Other No information available.

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.
WGK (Water Danger/Protection)
CAS# 93-92-5: 1
Canada
CAS# 93-92-5 is listed on Canada's DSL List.
CAS# 93-92-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 93-92-5 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A