4-丙基苯甲醛

4-丙基苯甲醛 基本信息
CAS号 28785-06-0 分子式 C10H12O
分子量 148.20200 精确质量  148.08900
PSA  17.07000 LogP  2.45160

基本信息 展开↓

CAS号:
28785-06-0
3D弹球模型:
立即前往扯扯看
分子式:
C10H12O
分子量:
148.20200
中文名称:
4-丙基苯甲醛
英文名称:
4-propylbenzaldehyde
中文别名:
4-丙基苯甲醛;
4-N-丙基苯甲醛
英文别名:
4-propylbenzaldehyde;
4-Propylbenzaldehyd;
Benzaldehyde,4-propyl;
Benzaldehyde,p-propyl;
4-n-Propylbenzaldehyde;
4-propyl-benzaldehyde;
p-Propylbenzaldehyde;
[4-propylphenyl]methanone;
EINECS 249-221-6;
4-Propyl-1-formyl-benzol;
p-n-propyl benzaldehyde
精确分子量/精确质量:
148.08900
极性分子表面积/PSA:
17.07000
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:
MFCD00041870
EINECS:
249-221-6
PubChem:
24880058
InChI:
InChI=1/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3

物化性质展开↓

密度:
1.0050 g/mL at 25 °C(lit.)
沸点:
239.9ºC at 760mmHg
闪点:
219 °F
折射率:
n20/D 1.532(lit.)
蒸汽压:
0.0391mmHg at 25°C
存储条件/存储方法:

 

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):1.005

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.532

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2912299000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22
安全说明:
S26-S36
RTECS号:
CU7800000
安全标志:
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:
Xn: Harmful;

合成路线查看所有的合成路线

  • 89557-35-7

    4-丙基苯甲醛二乙缩醛

  • ~95%

  • 28785-06-0

    4-丙基苯甲醛

  • 103-65-1

    正丙苯

  • +

  • 100-97-0

    乌洛托品

  • ~71%

  • 28785-06-0

    4-丙基苯甲醛

  • 1254940-88-9

    1254940-88-9

  • ~15%

  • 28785-06-0

    4-丙基苯甲醛

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CU7800000
CHEMICAL NAME :
Benzaldehyde, p-propyl-
CAS REGISTRY NUMBER :
28785-06-0
BEILSTEIN REFERENCE NO. :
2206736
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H12-O
MOLECULAR WEIGHT :
148.22
WISWESSER LINE NOTATION :
VHR D3

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 :
1600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 63,1068,1974
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 展开↓

Name: 4-Propylbenzaldehyde 98% (Titr.) Material Safety Data Sheet
Synonym: Benzaldehyde, 4-Propyl-
CAS: 28785-06-0
Section 1 - Chemical Product   MSDS Name:4-Propylbenzaldehyde 98% (Titr.) Material Safety Data Sheet
Synonym:Benzaldehyde, 4-Propyl-

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
28785-06-0 Benzaldehyde, 4-propyl- 98 249-221-6
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.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. May be harmful if swallowed.
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: 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:
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. Use water spray to keep fire-exposed containers cool. 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:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
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. 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:
Keep away from sources of ignition. 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# 28785-06-0: 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: Liquid
Color: colorless
Odor: aldehyde-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 108 deg C @ 9.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 93 deg C (> 199.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H12O
Molecular Weight: 148.20

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:
Oxidizing agents.
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# 28785-06-0: CU7800000 LD50/LC50:
CAS# 28785-06-0: Oral, rat: LD50 = 1600 mg/kg.
Carcinogenicity:
Benzaldehyde, 4-propyl- - 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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
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# 28785-06-0: No information available.
Canada
CAS# 28785-06-0 is listed on Canada's NDSL List.
CAS# 28785-06-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 28785-06-0 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:2912299000

概述:
2912299000. 其他不含其他含氧基的环醛. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 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, 四聚甲醛报明外观
摘要/Summary:
2912299000. other cyclic aldehydes without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . 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


1、   摩尔折射率:47.18

2、   摩尔体积m3/mol150.4

3、   等张比容90.2K368.7

4、   表面张力dyne/cm):36.0

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:18.70

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:1

4.可旋转化学键数量:3

5.互变异构体数量:4

6.拓扑分子极性表面积17.1

7.重原子数量:11

8.表面电荷:0

9.复杂度:112

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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