1,2-Benzenedicarboxylicacid, 1,2-diisooctyl ester

物化性质

外观与性状：

无色液体

密度：

0.983 g/mL at 25 °C(lit.)

熔点：

-43ºC

沸点：

384.9ºC at 760 mmHg

闪点：

>230 °F

折射率：

n20/D 1.486(lit.)

蒸汽压：

3.95E-06mmHg at 25°C

存储条件/存储方法：

包装完整、轻装轻放,库房通风、远离明火、高温、与氧化剂分开存放

稳定性相关：

1. 存在于主流烟气中。

2. 致癌物。

其它信息：

1. 性状：无色透明液体

2. 相对密度（20/4℃）：0.986

3. 熔点（ºC）：-43

4. 沸点（ºC）：284.9

5. 折射率（n25/D）：1.4852

6. 闪点（ºC）：＞110

7. 粘度（mPa·s）：81.4

8. 溶解性：与大多数工业用树脂有良好的相容性。与乙酸纤维素、聚乙酸乙烯酯部分相容。

安全信息

外观与性状：

无色液体

密度：

0.983 g/mL at 25 °C(lit.)

熔点：

-43ºC

沸点：

384.9ºC at 760 mmHg

闪点：

>230 °F

折射率：

n20/D 1.486(lit.)

蒸汽压：

3.95E-06mmHg at 25°C

存储条件/存储方法：

包装完整、轻装轻放,库房通风、远离明火、高温、与氧化剂分开存放

稳定性相关：

1. 存在于主流烟气中。

2. 致癌物。

其它信息：

1. 性状：无色透明液体

2. 相对密度（20/4℃）：0.986

3. 熔点（ºC）：-43

4. 沸点（ºC）：284.9

5. 折射率（n25/D）：1.4852

6. 闪点（ºC）：＞110

7. 粘度（mPa·s）：81.4

8. 溶解性：与大多数工业用树脂有良好的相容性。与乙酸纤维素、聚乙酸乙烯酯部分相容。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

TI1300000

CHEMICAL NAME :

Phthalic acid, diisooctyl ester

CAS REGISTRY NUMBER :

27554-26-3

LAST UPDATED :

199710

DATA ITEMS CITED :

10

MOLECULAR FORMULA :

C24-H38-O4

MOLECULAR WEIGHT :

390.62

WISWESSER LINE NOTATION :

1X1&1&1X1&1&OVR BVOX1&1&1X1&1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Open irritation test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 6/11/1965 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

22 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

EVHPAZ EHP, Environmental Health Perspectives. (U.S. Government Printing Office, Supt of Documents, Washington, DC 20402) No.1- 1972- Volume(issue)/page/year: 3,61,1973

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2769 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 17(11),51,1973

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

12600 uL/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 6/11/1965 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-UNITED KINGDOM:TWA 5 mg/m3 JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83445 No. of Facilities: 253 (estimated) No. of Industries: 8 No. of Occupations: 19 No. of Employees: 4770 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83445 No. of Facilities: 387 (estimated) No. of Industries: 3 No. of Occupations: 5 No. of Employees: 5416 (estimated) No. of Female Employees: 158 (estimated)

毒理学数据：

试验1
试验方法：口服
摄入剂量： 22毫克/千克
测试对象：啮齿动物-鼠
毒性类型：急性
毒性作用： 详细的毒副作用没有报告以外的其他致死剂量值

试验2
试验方法：口服
摄入剂量： 2769毫克/千克
测试对象：啮齿动物-鼠
毒性类型：急性
毒性作用：详细的毒副作用没有报告以外的其他致死剂量值

试验3
试验方法：行政上的皮肤
摄入剂量： 12600瘤/公斤
测试对象：啮齿动物-兔
毒性类型：急性
毒性作用： 1详细的毒副作用没有报告以外的其他致死剂量值

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS

Name:	Di-iso-octyl phthalate Material Safety Data Sheet
Synonym:	1,2-Benzenedicarboxylic acid, diisooctyl ester; phthalic acid, bis(6-methylheptyl)ester
CAS:	27554-26-3

Section 1 - Chemical Product   MSDS Name:Di-iso-octyl phthalate Material Safety Data Sheet
Synonym:1,2-Benzenedicarboxylic acid, diisooctyl ester; phthalic acid, bis(6-methylheptyl)ester
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
27554-26-3	Diisooctyl phthalate	100 %	248-523-5

Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Carcinogen.Possible risks of irreversible effects.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 gastrointestinal irritation with nausea, vomiting and diarrhea. 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:
May cause cancer in humans. May cause reproductive and fetal effects.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
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:
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.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam.
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. Clean up spills immediately, observing precautions in the Protective Equipment section.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 27554-26-3: United Kingdom, WEL - TWA: 5 mg/m3 TWA United Kingdom, WEL - STEL: 15 mg/m3 STEL 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: 1 mm Hg @ 200 C
Viscosity: Not available.
Boiling Point: 399 deg C
Freezing/Melting Point: -50 deg C
Autoignition Temperature: Not applicable.
Flash Point: 227 deg C ( 440.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Insoluble in water.
Specific Gravity/Density: 0.98
Molecular Formula: C24H38O4
Molecular Weight: 390.2636
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidants.
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# 27554-26-3: TI1300000 LD50/LC50:
CAS# 27554-26-3: Oral, mouse: LD50 = 2769 mg/kg; Oral, rat: LD50 = 22 gm/kg; Skin, rabbit: LD50 = 12600 uL/kg.
Carcinogenicity:
Diisooctyl phthalate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.
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:
WGK (Water Danger/Protection)
CAS# 27554-26-3: No information available.
Canada
CAS# 27554-26-3 is listed on Canada's DSL List.
CAS# 27554-26-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 27554-26-3 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：114.57

2、 摩尔体积（cm³/mol）：397.0

3、 等张比容（90.2K）：968.7

4、 表面张力（dyne/cm）：35.4

5、 介电常数：

6、 偶极距（10^-24cm³）：

7、 极化率：45.42

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:16

5.互变异构体数量:无

6.拓扑分子极性表面积52.6

7.重原子数量:28

8.表面电荷:0

9.复杂度:390

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