1009-14-9 (苯戊酮,Valerophenone)

结构式:
CAS号:
1009-14-9
中文名称:
苯戊酮
英文名称:
Valerophenone
分子式:
C11H14O
分子量:
162.228263378143
简介:
苯戊酮,又称戊苯酮,一种有机化学物质,分子式:C11H14O。

苯戊酮(1009-14-9)名称与标识符

名称

中文别名:
苯戊酮;1-苯基-1-戊酮;丁基苯(甲)酮;丁基苯基酮;丁基苯酮;戊苯酮;1-苯基戊-1-酮;2-哌啶-4-基-1H-吡咯并[2,3-B]吡啶二盐酸盐;Valerophenone 苯戊酮;戊酮;正戊酮;1-戊苯-1-酮;戊苯酮,99%;苯戊酮,98%;
英文别名:
1-Phenylpentan-1-one;PENTANOPHENONE;N-BUTYL PHENYL KETONE;1-PHENYL-1-PENTANONE;BUTYL PHENYL KETONE;1-phenyl-1-pentanon;1-phenyl-pentan-1-one;Butylphenylkcton;Valerophenone;1-Phenyl-1-pentanone Solution;n-Valerophenone;NSC 58959;aromatic ketone;Pentanoylbenzene;Valerophenone 99%;Valerophenone,98%;VALERONITRILE 99+%;1-Pentanone, 1-phenyl-;2-propylacetophenone;XKGLSKVNOSHTAD-UHFFFAOYSA-N;F27Q043NT1;Valerophenone, 98%;1-Benzoylbutane;NSC58959;Valerophenone, 8CI;Valerophenone, 99%;4-methyl butyrophenone;KSC176C4R;CHEM;A897297;AM20020075;UNII-F27Q043NT1;SY013718;Q3304162;CHEMBL372105;DTXSID0061406;1009-14-9;NS00015053;CS-W010853;FT-0675759;1-phenylpentan-1-one, Butyl phenyl ketone;SCHEMBL50014;V0009;CHEBI:36812;F0001-0049;AC8072;XKGLSKVNOSHTAD-UHFFFAOYSA-;NSC-58959;W-108931;AKOS000120679;AS-12867;EN300-21000;InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3;MFCD00009480;AI3-09309;FT-0657901;EINECS 213-767-3;SB-270466; n-butyl phenyl ketone;DTXCID1032563;DB-284654;ACETOPHENONE, 3-PROPYL-;BBL011454;STL146566;DB-261413;

标识符

MDL:
MFCD00009480
InChIKey:
XKGLSKVNOSHTAD-UHFFFAOYSA-N
Inchi:
1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
SMILES:
O=C(C1C=CC=CC=1)CCCC
BRN:
1907717

苯戊酮(1009-14-9)物化性质

实验特性

  • LogP : 3.05950
  • PSA : 17.07000
  • 折射率 : n20/D 1.5143(lit.)
  • 水溶性 : Insoluble in water.
  • 沸点 : 140°C/25mmHg(lit.)
  • 熔点 : -9 ºC
  • 闪点 : 华氏:215.6 °F
    摄氏:102 °C
  • 颜色与性状 : 未确定。
  • 稳定性 : Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics.
  • 溶解性 : 不溶于水,溶于乙醇、乙醚。
  • 密度 : 0.975 g/mL at 20 °C(lit.)

计算特性

  • 精确分子量 : 162.10400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 4
  • 同位素质量 : 162.104
  • 重原子数量 : 12
  • 复杂度 : 134
  • 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) : 3
  • 互变异构体数量 : 2
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 17.1
  • 分子量 : 162.23

苯戊酮(1009-14-9)国际标准相关数据

EINECS:
58959

苯戊酮(1009-14-9)海关数据

海关编码:
2914399090
海关数据:

中国海关编码:

2914399090

概述:

2914399090. 其他不含其他含氧基的芳香酮. 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, 丙酮报明包装

Summary:

2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

苯戊酮(1009-14-9)谱图信息

1H NMR300 MHzDMSO
1H NMR
13C NMR
13C NMR

苯戊酮(1009-14-9)参考资料

Reaxys RN:
1907717
Beilstein:
7,327
PubChem CID:

苯戊酮(1009-14-9) MSDS

基础信息

Name:Valerophenone 98% Material Safety Data Sheet
Synonym:1-Phenyl-1-Pentanone
CAS:1009-14-9
Section 1 - Chemical Product ? MSDS Name:Valerophenone 98% Material Safety Data Sheet
Synonym:1-Phenyl-1-Pentanone

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
1009-14-9Valerophenone98%213-767-3
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: 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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use agent most appropriate to extinguish fire.

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. 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 container closed when not in use. 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# 1009-14-9: 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 minimize contact with skin.
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 light yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 105 - 107 deg C @ 5.00mmHg
Freezing/Melting Point: -9 deg C
Autoignition Temperature: Not applicable.
Flash Point: 102 deg C ( 215.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9880g/cm3
Molecular Formula: C11H14O
Molecular Weight: 162.23

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, plastics.
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# 1009-14-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Valerophenone - 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.
WGK (Water Danger/Protection)
CAS# 1009-14-9: No information available.
Canada
CAS# 1009-14-9 is listed on Canada's DSL List.
CAS# 1009-14-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1009-14-9 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A