2,3-戊二酮

2,3-戊二酮 基本信息
CAS号 600-14-6 分子式 C5H8O2
分子量 100.11600 精确质量 　100.05200
PSA 　34.14000 LogP 　0.55450
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
600-14-6
3D弹球模型：
立即前往扯扯看
分子式：
C5H8O2
分子量：
100.11600
中文名称：
2,3-戊二酮
英文名称：
pentane-2,3-dione
中文别名：
2,3-戊二酮;
乙酰基丙酰;
乙酰丙酰;
2,3-戊烷二酮
英文别名：
pentane-2,3-dione;
acetylpropionyl;
2,3-PENTANEDITHIOL;
pentanedione;
2,3-Pentanedione;
2,3-pentandione;
PENTANDION-2,3;
3,4-Pentanedione;
2,3-Pentandion;
2,3-Pentadione;
ethyl methyl diketone;
2.3-pentanedione;
Acethylpropionyl;
2.6-Pentanedione
精确分子量/精确质量：
100.05200
极性分子表面积/PSA：
34.14000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00009313
EINECS：
209-984-8
PubChem：
24854523
BRN：
1699638
InChI：
InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

生产制备方法及用途展开↓

制备方法

1.天然品存在于芬兰松等精油中,人工合成可在盐酸羟胺存在下,用氮气保护,将甲基丙酮用过量亚硝酸钠和稀盐酸氧化而得。 2.由羟基丙酮与己醛在酸性催化下缩合得到。

合成制备方法

1.天然品存在于芬兰松等精油中，人工合成可在盐酸羟胺存在下，用氮气保护，将甲基丙酮用过量亚硝酸钠和稀盐酸氧化而得。

 2.由羟基丙酮与己醛在酸性催化下缩合得到。

用途简介

1.我国 GB 2760-86规定为允许使用的食用香料。主要用来配制巧克力和奶油型香精。 2.在食用香精和日化香精中得到广泛的应用。通常调味品香精用量0.3mg/kg;焙烤食品香精用量可达9.6mg/kg。用作皂用香精、洗涤剂香精、香水香精、膏霜类香精等。

用途

1.我国 GB 2760-86规定为允许使用的食用香料。主要用来配制巧克力和奶油型香精。

2.在食用香精和日化香精中得到广泛的应用。通常调味品香精用量0.3mg/kg；焙烤食品香精用量可达9.6mg/kg。用作皂用香精、洗涤剂香精、香水香精、膏霜类香精等。

物化性质展开↓

外观与性状：
透明至黄色液体
密度：
0.958
熔点：
-52 °C
沸点：
110-112 °C(lit.)
闪点：
66 °F
水溶解性：
60 g/L (15 ºC)
折射率：
n20/D 1.404(lit.)
存储条件/存储方法：

贮存：

将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

稳定性相关：

1.性质与稳定性：常温常压下，或不分解产物。

2.黄色液体。广泛存在于多种食品中家禽、家畜奶乳、焙烤类坚果炸土豆、面包、浆果番茄，饮料的可可、茶叶，酒精饮料中啤酒各种洋酒都有此成分存在，某些精油也发现其存在，该化合物为丁二酮的类似系列产品，乳脂奶香为其主要特有风格，溶于水中，又有微甜的味道。

3. 存在于主流烟气中。

其它信息：

1.   性状：黄色或带黄绿色清澈液体

安全信息展开↓

包装等级：
II
风险类别：
3
海关代码：
2914190090
WGK_Germany：
1
德国有关水污染物质的分类清单
危险类别码：
R11;R36/37/38
安全说明：
S16-S26-S36-S37/39
RTECS号：
SA1850000
安全标志：
S16:远离火源。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
:
危险标志：
F:Flammable

合成路线查看所有的合成路线

  • 50625-84-8

    4-oxopent-2-en-3-yl acetate

  • +

  • 108-24-7

    乙酸酐

  • →

    ~87%

  • 600-14-6

    2,3-戊二酮

  • 54001-61-5

    54001-61-5

  • →

    ~80%

  • 600-14-6

    2,3-戊二酮

  • +

  • 96-22-0

    二乙基酮

  • 129650-81-3

    129650-81-3

  • →

    ~78%

  • 600-14-6

    2,3-戊二酮

化学图谱

  1. 2,3-戊二酮核磁图(1HNMR)

  2. 2,3-戊二酮核磁图(13CNMR)

  3. 2,3-戊二酮质谱(MS)

  4. 2,3-戊二酮红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SA1850000
CHEMICAL NAME :
2,3-Pentanedione
CAS REGISTRY NUMBER :
600-14-6
BEILSTEIN REFERENCE NO. :
1699638
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C5-H8-O2
MOLECULAR WEIGHT :
100.13
WISWESSER LINE NOTATION :
2VV1

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: 17,699,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,699,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>2500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,699,1979
毒理学数据：

大鼠急性经口LD50：2.6～3.4g/kg，兔子经皮LD50＞2.5g/kg。在闭合条件下，样品抹在兔子皮肤上1日，发现有中等刺激现象。其4%的凡士林制剂作人体封闭性皮肤接触试验，未发现产品刺激现象和致敏作用。

急性毒性：

口腔 LD50         3000mg/kg(rat)

皮肤LD50          ＞2500mg/kg(rbt)

刺激皮肤 moderate  500mg/24H(rbt)

主要的刺激性影响：

在皮肤上面:刺激皮肤和黏膜。

在眼睛上面:刺激的影响。

致敏作用：没有已知的敏化作用。

生态数据：

三、生态学数据：

总括注解 

水危害级别1（德国规例）（通过名单进行自我评估）该物质对水有稍微危害的。

 不要让未稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 2 3-Pentanedione 97% Material Safety Data Sheet
Synonym: Acetylpropiony
CAS: 600-14-6
Section 1 - Chemical Product   MSDS Name:2 3-Pentanedione 97% Material Safety Data Sheet
Synonym:Acetylpropiony
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
600-14-6 2,3-Pentanedione 97 209-984-8
Hazard Symbols: F
Risk Phrases: 11
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Highly flammable.
Potential Health Effects
Eye:
May cause eye irritation and possible burns.
Skin:
Causes skin irritation and possible burns.
Ingestion:
May cause digestive tract disturbances.
Inhalation:
May cause respiratory tract irritation. Vapors may cause dizziness or suffocation.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Water may be ineffective. Do NOT use straight streams of water. Cool containers with flooding quantities of water until well after fire is out.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. 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. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors. Water spray may reduce vapor but may not prevent ignition in closed spaces.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. 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 cool, dry, well-ventilated area away from incompatible substances. Refrigerator/flammables. Keep containers tightly closed.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 600-14-6: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 110.0 - 112.0 deg C
Freezing/Melting Point: -52 deg C
Autoignition Temperature: Not available.
Flash Point: 18 deg C ( 64.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: partially soluble
Specific Gravity/Density: .9570g/cm3
Molecular Formula: C5H8O2
Molecular Weight: 100.12
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 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# 600-14-6: SA1850000 LD50/LC50:
CAS# 600-14-6: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, rat: LD50 = 3 gm/kg; Skin, rabbit: LD50 = >2500 mg/kg.
Skin, Rabbitt:LD50 = >2500 Carcinogenicity:
2,3-Pentanedione - 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
Shipping Name: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: II
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.2
UN Number: 1993
Packing Group: II
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: F
Risk Phrases:
R 11 Highly flammable.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 33 Take precautionary measures against static
discharges.
S 50A Do not mix with acids.
WGK (Water Danger/Protection)
CAS# 600-14-6: 1
Canada
CAS# 600-14-6 is listed on Canada's DSL List.
CAS# 600-14-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 600-14-6 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2914190090

概述：
2914190090 其他不含其他含氧基的无环酮。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary：
2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

 

五、分子性质数据：

1、   摩尔折射率：25.27

2、   摩尔体积（cm3/mol）：105.4

3、   等张比容（90.2K）：241.2

4、   表面张力（dyne/cm）：27.5

5、 极化率（10-24cm3）：10.01

计算化学数据

1.疏水参数计算参考值（XlogP）:0.1

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:2

5.互变异构体数量:8

6.拓扑分子极性表面积34.1

7.重原子数量:7

8.表面电荷:0

9.复杂度:94.3

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:0

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

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