42998-51-6 (苄基 乙基 丙二酸,Benzyl ethyl malonate)

CAS号:
42998-51-6
中文名称:
苄基 乙基 丙二酸
英文名称:
Benzyl ethyl malonate
分子式:
C12H14O4
分子量:
222.237164020538

苄基 乙基 丙二酸(42998-51-6)名称与标识符

名称

中文别名:
苄基 乙基 丙二酸;苄基丙二酸乙酯;苄基乙基丙二酸;
英文别名:
Benzyl ethyl malonate;3-O-benzyl 1-O-ethyl propanedioate;SCHEMBL1557559;Benzylethylmalonate;DTXSID00340170;1-Benzyl 3-ethyl malonate #;A826103;1-benzyl 3-ethyl propanedioate;FT-0622844;SY109371;AKOS030528550;O3-benzyl O1-ethyl propanedioate;Benzyl ethyl malonate, tech.;CS-0151620;N-ETHYL-N-(2-HYDROXY-3-SULFOPROPYL)-3-METHOXYANILINE,SODIUMSALT;ethyl benzylmalonate;ethyl phenylmethyl propanedioate;BS-49144;MFCD00009194;E75873;42998-51-6;DB-051008;

标识符

MDL:
MFCD00009194
InChIKey:
CGNOCUSLPSCMLL-UHFFFAOYSA-N
Inchi:
1S/C12H14O4/c1-2-15-11(13)8-12(14)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
SMILES:
O(C(CC(=O)OCC)=O)CC1C=CC=CC=1

苄基 乙基 丙二酸(42998-51-6)物化性质

实验特性

  • LogP : 1.68300
  • PSA : 52.60000
  • 折射率 : 1.493-1.503
  • 水溶性 : Soluble in water 525.7 mg/L @ 25°C. Soluble in alcohol.
  • 沸点 : 138-139 °C
  • 闪点 : 145°C/4mm
  • 颜色与性状 : 液体
  • 溶解性 : 不能溶解的
  • 密度 : 1.087

计算特性

  • 精确分子量 : 222.08900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 7
  • 同位素质量 : 222.089
  • 重原子数量 : 16
  • 复杂度 : 231
  • 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 : 0
  • 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) : 2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 52.6A^2

苄基 乙基 丙二酸(42998-51-6)安全信息

苄基 乙基 丙二酸(42998-51-6)海关数据

海关编码:
2917190090
海关数据:

中国海关编码:

2917190090

概述:

2917190090 其他无环多元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分

Summary:

2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

苄基 乙基 丙二酸(42998-51-6)相关文献

  • 1. 614. Experiments on the synthesis of carbonyl compounds. Part V. β-Keto-esters and -nitriles
    R. E. Bowman,W. D. Fordham J. Chem. Soc. 1951 2758
  • 2. Pyrroles and related compounds. Part XXVI. Pyrrole β-keto-esters
    T. Trefor Howarth,Anthony H. Jackson,Jean Judge,George W. Kenner,David J. Newman J. Chem. Soc. Perkin Trans. 1 1974 490
  • 3. 810. Syntheses in the colchicine series. Part I. Products from the stobbe condensation of methyl γ-(2 : 3 : 4-trimethoxybenzoyl)butyrate with dimethyl succinate
    H. J. E. Loewenthal J. Chem. Soc. 1953 3962

苄基 乙基 丙二酸(42998-51-6) MSDS

基础信息

Name:Benzyl ethyl malonate Material Safety Data Sheet
Synonym:None listed
CAS:42998-51-6
Section 1 - Chemical Product ? MSDS Name:Benzyl ethyl malonate Material Safety Data Sheet
Synonym:None listed

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
42998-51-6Benzyl ethyl malonateca. 100unlisted
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:
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. 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# 42998-51-6: 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.

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: 138 deg C
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: 1.0870g/cm3
Molecular Formula: C12H14O4
Molecular Weight: 222.24

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, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 42998-51-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzyl ethyl malonate - 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# 42998-51-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 42998-51-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 42998-51-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A