丙酯酸己酯

丙酯酸己酯 基本信息
CAS号 2499-95-8 分子式 C9H16O2
分子量 156.22200 精确质量  156.11500
PSA  26.30000 LogP  2.29590

基本信息 展开↓

CAS号:
2499-95-8
3D弹球模型:
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分子式:
C9H16O2
分子量:
156.22200
中文名称:
丙酯酸己酯
英文名称:
hexyl prop-2-enoate
中文别名:
丙酯酸己酯;
丙烯酸己酯;
丙烯酸正己酯;
正己基丙烯酸酯
英文别名:
hexyl prop-2-enoate;
Ageflex n-HA;
acrylic acid n-hexyl ester;
N-Hexyl Acrylate;
Hexyl 2-propenoate;
2-PROPENOIC ACID,HEXYL ESTER;
Acrylic Acid Hexyl Ester;
hexyl acrylate;
Hexyl acrylate;
Acrylic acid,hexyl ester;
n-Hexylacrylate
精确分子量/精确质量:
156.11500
极性分子表面积/PSA:
26.30000
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:
MFCD00048881
EINECS:
219-698-5
PubChem:
24865606
BRN:
1757327
InChI:
InChI=1/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3

物化性质展开↓

密度:
0.888 g/mL at 25 °C(lit.)
熔点:
-45°C
沸点:
88-90 °C24 mm Hg(lit.)
闪点:
155 °F
折射率:
n20/D 1.428(lit.)
蒸汽压:
0.51mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥
稳定性相关:

常温常压下稳定,避免氧化剂接触,

其它信息:

1.      性状:无色液体

2.      密度(g/mL, ,20℃):0.89

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):-45

5.      沸点(ºC,常压):未确定

6.      沸点(ºC  24mmHg):88-90

7.      折射率n20/D):1.428

8.      闪点(ºC68.3

9.      比旋光度():未确定

10.   自燃点或引燃温度(ºC):68

11.   蒸气压(Pa,20ºC):未确定

12.   饱和蒸气压(kPa, 0ºC):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:不能拌和的或难以拌和

安全信息展开↓

包装等级:
III
风险类别:
9
海关代码:
2916129000
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
36/37/38-43-51/53
安全说明:
S24-S26-S37-S61
RTECS号:
AT1450000
安全标志:
S24:避免接触皮肤。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S37:使用合适的防护手套。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志:
Xi: Irritant;N: Dangerous for the environment;

合成路线查看所有的合成路线

  • 3295-94-1

    1-prop-2-enoxyhexane

  • ~91%

  • 2499-95-8

    丙酯酸己酯

  • 814-68-6

    丙烯酰氯

  • +

  • 111-27-3

    正己醇

  • ~82%

  • 2499-95-8

    丙酯酸己酯

  • 2177-18-6

    丙烯酸乙烯酯

  • +

  • 111-27-3

    正己醇

  • ~40%

  • 2499-95-8

    丙酯酸己酯

化学图谱

  1. 正己基丙烯酸酯红外图谱(IR1)

  2. 正己基丙烯酸酯质谱(MS)

  3. 正己基丙烯酸酯核磁图(13CNMR)

  4. 正己基丙烯酸酯核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AT1450000
CHEMICAL NAME :
Acrylic acid, hexyl ester
CAS REGISTRY NUMBER :
2499-95-8
BEILSTEIN REFERENCE NO. :
1757327
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C9-H16-O2
MOLECULAR WEIGHT :
156.25
WISWESSER LINE NOTATION :
6OV1U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
26 mL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
5660 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 30,470,1969
毒理学数据:

1、急性毒性:大鼠经口LD5026mL/kg;兔子,皮肤接触LD505660uL/kg

生态数据:

对水是危害的,即使是小量的产品渗入地下也会对饮用水造成危险若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: Hexyl acrylate Material Safety Data Sheet
Synonym: Hexyl 2-propenoate; 2-Propenoic acid, hexyl este
CAS: 2499-95-8
Section 1 - Chemical Product   MSDS Name:Hexyl acrylate Material Safety Data Sheet
Synonym:Hexyl 2-propenoate; 2-Propenoic acid, hexyl este

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2499-95-8 2-propenoic acid, hexyl ester 99.0 219-698-5
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes mild skin irritation. May cause dermatitis.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
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:
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.
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:
Antidote: None reported.

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. Use water spray to keep fire-exposed containers cool. Combustible liquid. 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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers.

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. Remove all sources of ignition.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. 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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2499-95-8: 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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 88 - 90 deg C @ 24.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 155 deg F ( 68.33 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8880g/cm3
Molecular Formula: H2C=CHCO2(CH2)5CH3
Molecular Weight: 156.25

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Unstable.
Conditions to Avoid:
Incompatible materials, ignition sources, acids, excess heat, bases, peroxides.
Incompatibilities with Other Materials:
Strong oxidizing agents, polymerizing initiator.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrylic acids.
Hazardous Polymerization: May occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2499-95-8: AT1450000 LD50/LC50:
CAS# 2499-95-8: Oral, rat: LD50 = 26 mL/kg; Skin, rabbit: LD50 = 5660 uL/kg.
Carcinogenicity:
2-propenoic acid, hexyl ester - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 2499-95-8: 1
Canada
CAS# 2499-95-8 is listed on Canada's NDSL List.
CAS# 2499-95-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2499-95-8 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:2916129000

概述:
2916129000 其他丙烯酸酯. 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916129000 other esters of acrylic acid VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1   摩尔折射率:45.24

2   摩尔体积(m3/mol):175.6

3   等张比容(90.2K):403.9

4   表面张力(dyne/cm):27.9

5 极化率(10-24cm3):17.93

计算化学数据


1、   疏水参数计算参考值(XlogP):3.4

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:7

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):26.3

7、   重原子数量:11

8、   表面电荷:0

9、   复杂度:119

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

上下游相关产品

上游产品

更多
  • 3295-94-1

    1-prop-2-enoxyhexane

  • 140-88-5

    丙烯酸乙酯

  • 111-27-3

    正己醇

  • 292638-85-8

    acrylic acid methyl ester

  • 814-68-6

    丙烯酰氯

下游产品

更多
  • 2445-76-3

    丙酸己酯

  • 3488-00-4

    hexyl 3-phenylprop-2-enoate

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